WebMO Job Summary
485081: C2H4O2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-229.063009722 Hartree
ZPE
0.062499 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.995983 Hartree
Enthalpy
-228.995039 Hartree
Free Energy
-229.027328 Hartree
C
v
13.537 cal/mol-K
Entropy
67.958 cal/mol-K
Dipole Moment
1.8365 Debye
Server
batch (498112)
CPU time
112.2 sec
Geometry Sequence Energies
Step
Energy
0
-229.029776015
1
-229.059161859
2
-229.062819172
3
-229.062990439
4
-229.063009722
5
-229.063009722
6
-229.063009722
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.02905
0.66809719409
b
6.83301
0.22792467981
c
5.26449
0.17560448435
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
128.2674
0.0720
2
A'
300.8853
14.4801
3
A"
349.7840
25.7252
4
A'
779.7401
8.3364
5
A'
946.1238
21.8180
6
A"
1037.4368
0.5198
7
A"
1185.0234
1.0948
8
A'
1196.6205
88.7406
9
A'
1245.6678
219.2839
10
A'
1416.2640
1.8751
11
A'
1488.4365
3.2076
12
A"
1514.3892
6.7949
13
A'
1523.8192
9.1917
14
A'
1831.8358
266.3204
15
A'
3068.4972
77.1447
16
A'
3078.7977
9.6903
17
A"
3154.1572
20.8623
18
A'
3188.1698
15.4341
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.