WebMO Job Summary
200931: 2-methylpropane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
10
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-158.458811404 Hartree
ZPE
0.132348 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-158.320762 Hartree
Enthalpy
-158.319818 Hartree
Free Energy
-158.353067 Hartree
C
v
20.060 cal/mol-K
Entropy
69.979 cal/mol-K
Dipole Moment
0.0853 Debye
Server
batch (203320)
CPU time
54.6 sec
Geometry Sequence Energies
Step
Energy
0
-158.456743348
1
-158.458662201
2
-158.458809680
3
-158.458811404
4
-158.458811404
5
-158.458811404
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.73807
0.25811423181
b
7.73807
0.25811423181
c
4.48007
0.14943904960
Partial Charges
Atom
Symbol
Charge
1
C
-0.435341
2
C
-0.060994
3
C
-0.435341
4
H
0.138700
5
H
0.137315
6
H
0.138700
7
C
-0.435341
8
H
0.138700
9
H
0.138700
10
H
0.137315
11
H
0.122875
12
H
0.138700
13
H
0.137315
14
H
0.138700
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
213.5583
0.0000
2
E
256.6383
0.0174
3
E
256.6425
0.0174
4
E
365.3184
0.0037
5
E
365.3207
0.0037
6
A1
429.8941
0.2736
7
A1
802.4888
0.5587
8
E
932.5416
1.2783
9
E
932.5443
1.2787
10
A2
965.8884
0.0000
11
E
981.3167
0.0421
12
E
981.3183
0.0420
13
E
1205.1379
2.3587
14
E
1205.1383
2.3586
15
A1
1225.0242
0.2883
16
E
1376.9949
4.7611
17
E
1377.0042
4.7624
18
E
1428.3494
4.4008
19
E
1428.3497
4.4021
20
A1
1456.8865
2.3261
21
A2
1512.8831
0.0000
22
E
1518.7109
0.4361
23
E
1518.7125
0.4370
24
E
1537.1202
2.7513
25
E
1537.1229
2.7520
26
A1
1544.5677
13.5444
27
A1
3012.8381
18.3234
28
E
3033.0441
34.3666
29
E
3033.0453
34.3814
30
A1
3041.0606
13.3928
31
E
3095.7187
5.8920
32
E
3095.7235
5.8993
33
A2
3104.2068
0.0001
34
A1
3105.6448
108.2768
35
E
3108.6204
62.3809
36
E
3108.6210
62.3729
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST