WebMO Job Summary
146464: C4H3O4(-1) hydrogen maleate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
3
O
4
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-455.37994863 Hartree
ZPE
0.067237 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.305819 Hartree
Enthalpy
-455.304875 Hartree
Free Energy
-455.344763 Hartree
C
v
23.753 cal/mol-K
Entropy
83.951 cal/mol-K
Dipole Moment
2.9391 Debye
Server
class (147436)
CPU time
896.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-455.379948639
1
-455.379947807
2
-455.379937862
3
-455.379948630
4
-455.379948630
5
-455.379948630
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.52600
0.18432751901
b
1.30330
0.04347340853
c
1.05458
0.03517700235
Partial Charges
Atom
Symbol
Charge
1
C
-0.019357
2
C
-0.058337
3
C
0.452778
4
O
-0.582611
5
O
-0.719723
6
H
0.549200
7
H
0.076022
8
C
0.444744
9
O
-0.655235
10
O
-0.561657
11
H
0.074176
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
58.6537
12.4220
2
A"
106.3524
1.0229
3
A'
276.4070
330.3506
4
A"
288.2970
0.0092
5
A'
313.7752
0.0837
6
A'
402.8086
7.7510
7
A'
549.2334
148.9640
8
A"
596.9899
0.3588
9
A'
640.8311
102.2974
10
A'
767.2970
53.7794
11
A"
819.0058
0.1417
12
A'
878.9926
130.4337
13
A"
886.3425
54.7748
14
A'
947.8631
7.4966
15
A"
1038.1875
0.0005
16
A'
1118.0483
823.7564
17
A'
1215.4965
38.4417
18
A"
1270.1418
66.7933
19
A'
1372.4649
162.6869
20
A'
1387.6000
174.9321
21
A'
1497.3300
1835.1320
22
A'
1640.2303
249.2578
23
A'
1662.6399
153.4275
24
A'
1729.4725
36.4421
25
A'
1771.7811
11.1572
26
A'
3126.3128
5.8154
27
A'
3150.9639
35.9249
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.