WebMO Job Summary
269122: C2H4O2, 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
-228.989514607 Hartree
ZPE
0.058947 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.925825 Hartree
Enthalpy
-228.924881 Hartree
Free Energy
-228.957282 Hartree
C
v
14.810 cal/mol-K
Entropy
68.194 cal/mol-K
Dipole Moment
5.5849 Debye
Server
class (270067)
CPU time
231.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-228.989514607
1
-228.989514607
2
-228.989514607
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
49.70973
1.65813811100
b
4.42284
0.14753006228
c
4.16582
0.13895679791
Partial Charges
Atom
Symbol
Charge
1
C
-0.464609
2
C
0.259106
3
O
0.041920
4
O
-0.439831
5
H
0.145341
6
H
0.151227
7
H
0.151227
8
H
0.155618
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
162.0413
1.3212
2
A"
256.5514
0.3098
3
A'
326.5533
10.4170
4
A'
556.1130
8.1888
5
A"
867.6223
10.4000
6
A'
897.6510
18.7002
7
A'
972.4416
127.3469
8
A"
1066.7065
0.0556
9
A'
1156.8345
5.2939
10
A'
1344.9805
14.6586
11
A'
1416.8618
14.4934
12
A'
1459.4048
13.6666
13
A"
1463.1157
12.3516
14
A'
1575.1673
0.9423
15
A'
3017.9025
3.1305
16
A"
3060.2161
2.9450
17
A'
3129.5748
0.8274
18
A'
3145.1244
5.1864
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648