WebMO Job Summary
286527: CH4, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
CH
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-40.5183891676 Hartree
Dipole Moment
0.0000 Debye
Server
batch (294297)
CPU time
1.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.3302430
5.24797201536
b
157.3302430
5.24797201536
c
157.3302430
5.24797201536
Partial Charges
Atom
Symbol
Charge
1
C
-0.628247
2
H
0.157062
3
H
0.157062
4
H
0.157062
5
H
0.157062
Molecular Orbitals
Display Range
-
/ 23
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-10.16695 Hartree
2
A1
2
-0.69030 Hartree
3
T2
2
-0.38907 Hartree
4
T2
2
-0.38907 Hartree
5
T2
2
-0.38907 Hartree
6
A1
0
0.11792 Hartree
7
T2
0
0.17654 Hartree
8
T2
0
0.17654 Hartree
9
T2
0
0.17654 Hartree
10
T2
0
0.53325 Hartree
11
T2
0
0.53325 Hartree
12
T2
0
0.53325 Hartree
13
T2
0
0.89773 Hartree
14
T2
0
0.89773 Hartree
15
T2
0
0.89773 Hartree
16
A1
0
0.94747 Hartree
17
A1
0
1.09984 Hartree
18
E
0
1.65652 Hartree
19
E
0
1.65652 Hartree
20
T2
0
2.24362 Hartree
21
T2
0
2.24362 Hartree
22
T2
0
2.24362 Hartree
23
A1
0
4.17917 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
C
-0.92150
2
H
0.23038
3
H
0.23038
4
H
0.23038
5
H
0.23038
Natural Atomic Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
C1 Cor(1s)
1.999994783
-10.166912550 Hartree
2
C1 Val(2s)
1.182717908
-0.207129919 Hartree
3
C1 Ryd(3s)
0.000002363
1.770472418 Hartree
4
C1 Ryd(4s)
0.000000000
3.502376365 Hartree
5
C1 Val(2p)
1.244860270
-0.077174080 Hartree
6
C1 Ryd(3p)
0.000000000
0.564664829 Hartree
7
C1 Val(2p)
1.244860270
-0.077174080 Hartree
8
C1 Ryd(3p)
0.000000000
0.564664829 Hartree
9
C1 Val(2p)
1.244860270
-0.077174080 Hartree
10
C1 Ryd(3p)
0.000000000
0.564664829 Hartree
11
C1 Ryd(3d)
0.001402190
2.170039136 Hartree
12
C1 Ryd(3d)
0.001402190
2.170039136 Hartree
13
C1 Ryd(3d)
0.001402190
2.170039136 Hartree
14
C1 Ryd(3d)
0.000000000
1.656515723 Hartree
15
C1 Ryd(3d)
0.000000000
1.656515723 Hartree
16
H2 Val(1s)
0.769303213
0.104415438 Hartree
17
H2 Ryd(2s)
0.000321179
0.646074926 Hartree
18
H3 Val(1s)
0.769303213
0.104415438 Hartree
19
H3 Ryd(2s)
0.000321179
0.646074926 Hartree
20
H4 Val(1s)
0.769303213
0.104415438 Hartree
21
H4 Ryd(2s)
0.000321179
0.646074926 Hartree
22
H5 Val(1s)
0.769303213
0.104415438 Hartree
23
H5 Ryd(2s)
0.000321179
0.646074926 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 23
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)C1 s(100.00%)
1.999994783
-10.166912550 Hartree
2
BD(1)C1(H2) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
1.230376322
-0.105322920 Hartree
3
BD(1)H2(C1) 2s(100.00%)
0.769302819
0.103999532 Hartree
4
BD(1)C1(H3) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
1.230376322
-0.105322920 Hartree
5
BD(1)H3(C1) 3s(100.00%)
0.769302819
0.103999532 Hartree
6
BD(1)C1(H4) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
1.230376322
-0.105322920 Hartree
7
BD(1)H4(C1) 4s(100.00%)
0.769302819
0.103999532 Hartree
8
BD(1)C1(H5) 1s(25.00%)p3.00(74.92%)d0.00(0.08%)
1.230376322
-0.105322920 Hartree
9
BD(1)H5(C1) 5s(100.00%)
0.769302819
0.103999532 Hartree
10
RY(1)C1 s(100.00%)
0.000002363
1.770472388 Hartree
11
RY(2)C1 s(97.64%)p0.02(2.36%)
0.000000000
3.433019603 Hartree
12
RY(3)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.564664829 Hartree
13
RY(4)C1 s(2.36%)p41.36(97.64%)
0.000000000
0.634021598 Hartree
14
RY(5)C1 s(0.00%)p1.00(100.00%)
0.000000000
0.564664829 Hartree
15
RY(6)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
0.000000000
2.164252317 Hartree
16
RY(7)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
0.000000000
2.164252317 Hartree
17
RY(8)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)
0.000000000
2.164252317 Hartree
18
RY(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.656515723 Hartree
19
RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
1.656515723 Hartree
20
RY(1)H2 s(100.00%)
0.000321573
0.646490832 Hartree
21
RY(1)H3 s(100.00%)
0.000321573
0.646490832 Hartree
22
RY(1)H4 s(100.00%)
0.000321573
0.646490832 Hartree
23
RY(1)H5 s(100.00%)
0.000321573
0.646490832 Hartree
Natural Bond Orbitals
Display Range
-
/ 23
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)C1
251
1.999994783
-10.166912550 Hartree
2
BD(1)C1-H2
252
,
253
1.999288754
-0.463825554 Hartree
3
BD(1)C1-H3
254
,
255
1.999288754
-0.463825554 Hartree
4
BD(1)C1-H4
256
,
257
1.999288754
-0.463825554 Hartree
5
BD(1)C1-H5
258
,
259
1.999288754
-0.463825554 Hartree
6
BD*(1)C1-H2
0.000390386
0.462502166 Hartree
7
BD*(1)C1-H3
0.000390386
0.462502166 Hartree
8
BD*(1)C1-H4
0.000390386
0.462502166 Hartree
9
BD*(1)C1-H5
0.000390386
0.462502166 Hartree
10
RY(1)C1
260
0.000002363
1.770472388 Hartree
11
RY(2)C1
261
0.000000000
3.433019603 Hartree
12
RY(3)C1
262
0.000000000
0.564664829 Hartree
13
RY(4)C1
263
0.000000000
0.634021598 Hartree
14
RY(5)C1
264
0.000000000
0.564664829 Hartree
15
RY(6)C1
265
0.000000000
2.164252317 Hartree
16
RY(7)C1
266
0.000000000
2.164252317 Hartree
17
RY(8)C1
267
0.000000000
2.164252317 Hartree
18
RY(9)C1
268
0.000000000
1.656515723 Hartree
19
RY(10)C1
269
0.000000000
1.656515723 Hartree
20
RY(1)H2
270
0.000321573
0.646490832 Hartree
21
RY(1)H3
271
0.000321573
0.646490832 Hartree
22
RY(1)H4
272
0.000321573
0.646490832 Hartree
23
RY(1)H5
273
0.000321573
0.646490832 Hartree
Quote
GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)