WebMO Job Summary
262264: C7H6O4N(+1) ortho arenium nitration of benzoic acid 1 (H2O), 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
6
NO
4
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.871625044 Hartree
ZPE
0.127214 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.734082 Hartree
Enthalpy
-625.733137 Hartree
Free Energy
-625.781423 Hartree
C
v
37.886 cal/mol-K
Entropy
101.626 cal/mol-K
Dipole Moment
9.6710 Debye
Server
class (263209)
CPU time
16295.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.867116981
1
-625.864731922
2
-625.863697655
3
-625.856088320
4
-625.867117131
5
-625.870018528
6
-625.869506254
7
-625.871430632
8
-625.871556860
9
-625.871569533
10
-625.871609487
11
-625.871615191
12
-625.871621083
13
-625.871624128
14
-625.871625044
15
-625.871625044
16
-625.871625044
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.16322
0.03880084268
b
1.04456
0.03484277113
c
0.61918
0.02065362165
Partial Charges
Atom
Symbol
Charge
1
C
-0.627151
2
C
0.912583
3
C
-0.566587
4
C
0.119926
5
C
-0.164019
6
C
0.218458
7
H
0.200821
8
H
0.169757
9
H
0.191149
10
H
0.176558
11
C
0.576603
12
O
-0.446676
13
O
-0.406499
14
H
0.366005
15
H
0.291800
16
N
0.361576
17
O
-0.150505
18
O
-0.223798
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
38.9959
3.3496
2
A
80.0614
3.3504
3
A
91.4821
2.5081
4
A
140.7228
2.6158
5
A
150.5785
5.7865
6
A
228.2688
0.8738
7
A
300.6189
3.6588
8
A
352.3800
14.4124
9
A
368.0341
29.2961
10
A
407.4405
8.7852
11
A
447.2527
0.8711
12
A
533.4349
7.7613
13
A
558.7238
88.6171
14
A
605.6904
28.8566
15
A
637.8976
89.2127
16
A
666.2723
5.0275
17
A
698.1667
94.9662
18
A
757.9821
42.8814
19
A
779.6015
20.1839
20
A
831.4062
173.1557
21
A
856.9380
9.6586
22
A
940.7483
38.6802
23
A
955.3854
54.0278
24
A
1009.4357
43.0206
25
A
1032.5285
1.1507
26
A
1059.4268
20.0742
27
A
1067.7401
4.3484
28
A
1101.8508
38.1543
29
A
1142.5787
278.1908
30
A
1152.1907
80.1228
31
A
1181.2262
250.1849
32
A
1201.0546
35.2336
33
A
1288.3496
3.0750
34
A
1357.4652
255.6105
35
A
1368.6539
346.2663
36
A
1395.9382
28.0486
37
A
1438.9419
77.2593
38
A
1512.8365
226.4515
39
A
1561.2765
23.1472
40
A
1612.2012
775.6483
41
A
1638.5841
98.6264
42
A
1769.6947
480.3883
43
A
2944.8694
121.0856
44
A
3200.4646
0.5877
45
A
3206.5923
17.4309
46
A
3219.1883
10.7573
47
A
3226.3236
5.5426
48
A
3722.8814
251.0447
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