WebMO Job Summary
416866: 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
-323.739632539 Hartree
ZPE
0.108420 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-323.624306 Hartree
Enthalpy
-323.623362 Hartree
Free Energy
-323.662156 Hartree
C
v
23.884 cal/mol-K
Entropy
81.649 cal/mol-K
Dipole Moment
1.3235 Debye
Server
batch (428032)
CPU time
970.9 sec
Geometry Sequence Energies
Step
Energy
0
-323.696929234
1
-323.731733553
2
-323.737920195
3
-323.731479686
4
-323.738581280
5
-323.739316581
6
-323.739322567
7
-323.739585165
8
-323.739617243
9
-323.739631776
10
-323.739632539
11
-323.739632539
12
-323.739632539
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.02749
0.16769901530
b
3.09215
0.10314302170
c
2.23762
0.07463896907
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
45.1972
2.5922
2
A
221.2143
44.3746
3
A
226.5499
1.8709
4
A
242.4437
3.1622
5
A
305.8726
9.1361
6
A
379.5652
14.3518
7
A
494.0070
18.9170
8
A
607.1640
67.5684
9
A
639.9759
38.9341
10
A
754.2721
40.1180
11
A
795.7337
30.8536
12
A
931.2803
10.4139
13
A
945.9165
151.2732
14
A
1030.2421
1.4871
15
A
1102.0643
54.1599
16
A
1152.1437
211.7292
17
A
1187.4360
53.5687
18
A
1292.3326
1.1507
19
A
1313.3004
4.4138
20
A
1381.5402
16.7787
21
A
1418.2349
0.2593
22
A
1439.2266
5.8057
23
A
1521.7123
7.3687
24
A
1529.2575
5.1886
25
A
1710.2580
21.3827
26
A
1840.9530
257.0036
27
A
3056.0489
10.3200
28
A
3066.4049
19.9469
29
A
3129.6456
23.7122
30
A
3155.0678
14.5155
31
A
3460.9561
0.2454
32
A
3539.2218
0.3155
33
A
3675.7530
37.8288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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