WebMO Job Summary
567493: 8. Maleic Anhydride (C4H2O3), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
2
O
3
Symmetry
C2V
Basis
CC-pVTZ
RM062X Energy
-379.295350968 Hartree
ZPE
0.056675 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-379.233580 Hartree
Enthalpy
-379.232635 Hartree
Free Energy
-379.267022 Hartree
C
v
18.175 cal/mol-K
Entropy
72.372 cal/mol-K
Dipole Moment
4.1850 Debye
Server
chem344 (2215469)
CPU time
1470.2 sec
Geometry Sequence Energies
Step
Energy
0
-379.295350182
1
-379.295350968
2
-379.295350968
3
-379.295350968
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.89097
0.22985801731
b
2.49606
0.08325959955
c
1.83234
0.06112028342
Partial Charges
Atom
Symbol
Charge
1
C
0.325761
2
C
-0.153066
3
C
-0.153066
4
C
0.325761
5
O
-0.161419
6
O
-0.259395
7
H
0.167410
8
H
0.167410
9
O
-0.259395
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
170.2871
3.3282
2
A2
270.3375
0.0000
3
A1
415.4145
12.3652
4
B2
568.6664
2.5951
5
A1
649.9654
0.1873
6
B1
650.1792
0.0095
7
B2
715.8013
30.2418
8
A2
799.6165
0.0000
9
B1
877.8158
78.3440
10
A1
895.9537
4.2736
11
B2
961.1835
109.5513
12
A2
1007.0019
0.0000
13
A1
1070.9678
15.5757
14
B2
1090.3543
113.6385
15
A1
1310.6971
177.8683
16
B2
1335.5338
1.1635
17
A1
1685.3093
2.9524
18
B2
1918.1463
735.6292
19
A1
1985.5458
76.1827
20
B2
3238.7997
3.5696
21
A1
3259.7955
3.9952
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.