WebMO Job Summary
273117: C7H5O4N meta nitrobenzoic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
5
NO
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-625.321272893 Hartree
ZPE
0.118410 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.193241 Hartree
Enthalpy
-625.192297 Hartree
Free Energy
-625.239134 Hartree
C
v
35.769 cal/mol-K
Entropy
98.577 cal/mol-K
Dipole Moment
2.7486 Debye
Server
batch (280985)
CPU time
1480 sec
Geometry Sequence Energies
Step
Energy
0
-625.229833779
1
-625.287424450
2
-625.312872049
3
-625.319693169
4
-625.321086409
5
-625.321266125
6
-625.321272486
7
-625.321272893
8
-625.321272893
9
-625.321272893
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.88858
0.06299624789
b
0.60019
0.02002018343
c
0.45545
0.01519217672
Partial Charges
Atom
Symbol
Charge
1
C
-0.145830
2
C
-0.136866
3
C
0.267035
4
C
-0.180398
5
C
0.049287
6
C
-0.133646
7
H
0.181329
8
C
0.554207
9
O
-0.575721
10
H
0.419652
11
O
-0.466573
12
H
0.209702
13
N
0.386188
14
O
-0.387483
15
O
-0.391420
16
H
0.191343
17
H
0.159192
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
51.5310
0.1446
2
A"
60.4171
3.1402
3
A'
145.5315
3.2249
4
A"
148.6477
0.0717
5
A"
192.4183
1.7824
6
A'
280.4704
0.9256
7
A'
350.4819
2.7564
8
A'
399.5839
2.8382
9
A"
430.6936
3.2709
10
A"
465.4342
5.2463
11
A'
491.6896
10.3970
12
A'
560.0691
0.4041
13
A"
614.0652
71.9044
14
A'
641.2004
49.2619
15
A"
685.7783
5.2800
16
A'
688.7409
24.5688
17
A"
733.2764
93.7931
18
A"
783.7697
16.8283
19
A'
799.6688
22.4675
20
A"
841.2268
6.5213
21
A'
909.8821
19.3419
22
A"
960.5281
5.8007
23
A"
977.7544
0.8990
24
A"
1012.7612
0.4053
25
A'
1020.7476
0.8807
26
A'
1098.4453
62.3500
27
A'
1117.2672
32.6013
28
A'
1150.0751
85.6719
29
A'
1196.3646
4.9497
30
A'
1218.5378
197.6387
31
A'
1317.2112
5.2884
32
A'
1379.2560
3.2638
33
A'
1394.8749
254.8809
34
A'
1404.6735
164.5516
35
A'
1475.5514
3.3873
36
A'
1527.3067
13.9465
37
A'
1629.1801
75.7215
38
A'
1640.6793
30.0682
39
A'
1681.0517
105.6644
40
A'
1827.4291
295.9348
41
A'
3213.1509
5.7694
42
A'
3233.9065
2.0530
43
A'
3253.9415
1.9231
44
A'
3271.0666
7.4935
45
A'
3699.7574
87.0658
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874