WebMO Job Summary
480014: C2H5O2N, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
5
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-284.42083047 Hartree
ZPE
0.080148 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-284.335095 Hartree
Enthalpy
-284.334151 Hartree
Free Energy
-284.370110 Hartree
C
v
18.424 cal/mol-K
Entropy
75.683 cal/mol-K
Dipole Moment
1.9182 Debye
Server
batch (491758)
CPU time
197.6 sec
Geometry Sequence Energies
Step
Energy
0
-284.419853902
1
-284.420705958
2
-284.420825410
3
-284.420829717
4
-284.420830470
5
-284.420830470
6
-284.420830470
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.97095
0.33259509150
b
3.96021
0.13209838654
c
2.92839
0.09768057607
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
35.5785
0.0191
2
A'
264.1944
2.6329
3
A"
275.7853
50.7641
4
A'
496.9433
13.7462
5
A"
518.7721
25.6946
6
A'
594.9247
53.7562
7
A"
702.6703
117.6064
8
A'
812.7001
52.6417
9
A"
918.7183
3.7450
10
A'
933.5113
200.0496
11
A'
1148.8464
34.2111
12
A'
1189.7774
212.4871
13
A"
1200.4762
1.0299
14
A'
1371.3363
43.1548
15
A'
1372.7755
16.1061
16
A"
1402.0316
0.1658
17
A'
1483.4780
2.1890
18
A'
1712.8563
27.4241
19
A'
1847.7926
255.9456
20
A'
3065.5118
16.0826
21
A"
3102.0657
8.4605
22
A'
3484.1857
0.1113
23
A"
3564.2474
0.6395
24
A'
3681.8991
46.9759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon