WebMO Job Summary
384990: C7H5O3N 2-nitrobenzaldehyde isomer 2 (toluene 383), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
7
H
5
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-550.247056046 Hartree
ZPE
0.111708 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-550.126504 Hartree
Enthalpy
-550.125560 Hartree
Free Energy
-550.170299 Hartree
C
v
32.549 cal/mol-K
Entropy
94.161 cal/mol-K
Dipole Moment
6.6687 Debye
Server
class (386573)
CPU time
9329 sec
Geometry Sequence Energies
Step
Energy (au)
0
-550.246746639
1
-550.246898989
2
-550.245664229
3
-550.246852170
4
-550.246967436
5
-550.246085098
6
-550.247027488
7
-550.247049170
8
-550.247054711
9
-550.247056046
10
-550.247056046
11
-550.247056046
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.39980
0.04669230205
b
1.23569
0.04121818168
c
0.67078
0.02237481238
Partial Charges
Atom
Symbol
Charge
1
C
-0.045748
2
C
-0.210530
3
C
-0.047834
4
C
-0.580924
5
C
1.383507
6
C
-0.579328
7
N
0.039597
8
O
-0.204393
9
O
-0.181204
10
C
0.168807
11
O
-0.427384
12
H
0.138083
13
H
0.137010
14
H
0.129770
15
H
0.130241
16
H
0.150329
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
46.8167
5.7363
2
A
102.1518
4.2096
3
A
123.2134
4.5989
4
A
192.4714
6.9748
5
A
261.0351
3.9838
6
A
312.7829
16.5759
7
A
381.2718
3.9334
8
A
402.7649
7.9767
9
A
438.2875
5.7791
10
A
483.3174
4.8877
11
A
571.1297
0.3832
12
A
653.0026
23.1273
13
A
691.6744
15.4303
14
A
713.0898
34.7765
15
A
758.4652
72.4650
16
A
810.4396
29.0862
17
A
835.5985
54.4179
18
A
868.8306
36.3394
19
A
905.9050
10.4780
20
A
989.0495
2.6396
21
A
1018.4744
2.2757
22
A
1025.5738
1.5052
23
A
1059.2222
0.1228
24
A
1098.7296
7.2940
25
A
1159.0691
28.8018
26
A
1187.8671
5.3286
27
A
1206.9657
122.7663
28
A
1296.1365
56.9114
29
A
1344.7872
50.3705
30
A
1357.9120
486.6607
31
A
1430.1350
47.3358
32
A
1475.7112
81.3677
33
A
1503.8151
57.7047
34
A
1531.7540
477.0552
35
A
1605.5464
51.5533
36
A
1634.6055
20.5154
37
A
1733.2387
480.9888
38
A
3009.4499
70.2890
39
A
3187.6177
1.8682
40
A
3198.5158
2.0438
41
A
3205.0417
7.5383
42
A
3222.4992
2.4613
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7