WebMO Job Summary
416867: C3H7O2N, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
7
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-323.739632578 Hartree
ZPE
0.108421 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-323.624306 Hartree
Enthalpy
-323.623362 Hartree
Free Energy
-323.662156 Hartree
C
v
23.881 cal/mol-K
Entropy
81.648 cal/mol-K
Dipole Moment
1.3237 Debye
Server
batch (428033)
CPU time
985.3 sec
Geometry Sequence Energies
Step
Energy
0
-323.697247195
1
-323.732212076
2
-323.737810977
3
-323.730433158
4
-323.738616652
5
-323.739480708
6
-323.739075314
7
-323.739597886
8
-323.739621369
9
-323.739631779
10
-323.739632501
11
-323.739632578
12
-323.739632578
13
-323.739632578
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.02792
0.16771335855
b
3.09178
0.10313067983
c
2.23764
0.07463963620
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
45.1061
2.5709
2
A
221.6667
43.9125
3
A
226.5792
2.2230
4
A
242.4230
3.2451
5
A
305.9078
9.1515
6
A
379.5807
14.3767
7
A
494.0006
18.9171
8
A
607.3648
67.2440
9
A
640.1477
39.1675
10
A
754.3404
40.2153
11
A
795.7174
30.8721
12
A
931.2957
10.3876
13
A
945.9685
151.3818
14
A
1030.3235
1.4866
15
A
1102.0613
54.0977
16
A
1152.4132
211.1719
17
A
1187.5341
54.1022
18
A
1292.3935
1.1548
19
A
1313.3975
4.4118
20
A
1381.6410
16.8195
21
A
1418.2922
0.2616
22
A
1439.2884
5.8087
23
A
1521.7109
7.3666
24
A
1529.2623
5.1919
25
A
1710.3048
21.3812
26
A
1840.7736
256.9694
27
A
3055.9701
10.1014
28
A
3066.0662
20.2088
29
A
3129.6069
23.6925
30
A
3155.0498
14.5232
31
A
3460.7443
0.2465
32
A
3539.0078
0.3176
33
A
3675.3774
37.8306
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)