WebMO Job Summary
610742: C6H7O2N, 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
6
H
7
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-438.0242625 Hartree
ZPE
0.126418 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-437.889804 Hartree
Enthalpy
-437.888859 Hartree
Free Energy
-437.930995 Hartree
C
v
29.837 cal/mol-K
Entropy
88.682 cal/mol-K
Dipole Moment
3.5892 Debye
Server
default (2770353)
CPU time
2928.6 sec
Geometry Sequence Energies
Step
Energy
0
-437.856727918
1
-437.927883899
2
-437.869238552
3
-437.973747043
4
-437.987376495
5
-437.995801521
6
-438.009553208
7
-438.004074945
8
-437.869731606
9
-437.809262777
10
-438.010528114
11
-438.011597468
12
-438.021164771
13
-438.022807271
14
-438.023943834
15
-438.024221467
16
-438.024256019
17
-438.024261419
18
-438.024262376
19
-438.024262500
20
-438.024262500
21
-438.024262500
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.58586
0.15296782416
b
0.97504
0.03252383354
c
0.85044
0.02836762491
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
65.0404
1.5923
2
A
95.0923
3.6942
3
A
187.1041
0.8435
4
A
241.5424
33.6271
5
A
334.1902
21.2683
6
A
364.2586
6.8689
7
A
395.7121
3.5142
8
A
457.8326
0.7559
9
A
500.1163
4.5764
10
A
575.4828
13.5397
11
A
628.8562
4.4057
12
A
732.4618
3.0065
13
A
756.7455
40.1578
14
A
773.5843
47.4651
15
A
842.9618
27.2205
16
A
882.7925
3.3789
17
A
901.4708
151.7576
18
A
910.9346
134.7466
19
A
959.7691
14.0177
20
A
1002.3994
0.1877
21
A
1098.7360
4.5558
22
A
1116.5632
24.1086
23
A
1166.0475
11.7922
24
A
1182.6476
16.1485
25
A
1231.4634
5.0226
26
A
1283.6034
80.3873
27
A
1371.4154
16.1286
28
A
1397.1116
14.8997
29
A
1411.2232
1.9776
30
A
1472.4396
5.4112
31
A
1511.0894
4.3787
32
A
1598.3918
65.9049
33
A
1701.4551
27.8731
34
A
1702.8076
18.1260
35
A
1851.2604
561.9879
36
A
3051.1274
37.7901
37
A
3092.0894
19.2589
38
A
3173.8894
11.5937
39
A
3217.3465
7.9458
40
A
3236.8783
1.2169
41
A
3464.7177
0.5316
42
A
3550.6191
0.1773
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986