WebMO Job Summary
391107: C2H4O2 syn methyl formate Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.144056513 Hartree
ZPE
0.061696 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.077804 Hartree
Enthalpy
-229.076860 Hartree
Free Energy
-229.109210 Hartree
C
v
13.660 cal/mol-K
Entropy
68.086 cal/mol-K
Dipole Moment
1.9718 Debye
Server
class (392685)
CPU time
320.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.143863193
1
-229.144047073
2
-229.144056513
3
-229.144056513
4
-229.144056513
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.20314
0.67390421143
b
6.82436
0.22763614687
c
5.27068
0.17581096053
Partial Charges
Atom
Symbol
Charge
1
C
-0.159731
2
O
-0.317193
3
C
0.382885
4
O
-0.427733
5
H
0.131780
6
H
0.141696
7
H
0.141696
8
H
0.106601
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
123.5092
0.1306
2
A'
298.7531
14.0020
3
A"
345.1940
27.2524
4
A'
775.4159
7.3125
5
A'
921.0565
26.0014
6
A"
1039.4089
0.0070
7
A"
1171.3494
1.2586
8
A'
1176.6511
146.7940
9
A'
1225.4271
177.0381
10
A'
1395.2489
1.6077
11
A'
1466.3757
4.5663
12
A"
1484.8191
10.5200
13
A'
1495.4749
10.9188
14
A'
1784.6581
328.2371
15
A'
3034.4272
53.8609
16
A'
3055.4409
16.9688
17
A"
3128.3582
15.0652
18
A'
3160.0271
10.6969
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD