WebMO Job Summary
273118: C7H5O4N para nitrobenzoic acid, 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
7
H
5
NO
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-625.320701098 Hartree
ZPE
0.118412 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.192658 Hartree
Enthalpy
-625.191714 Hartree
Free Energy
-625.238634 Hartree
C
v
35.758 cal/mol-K
Entropy
98.752 cal/mol-K
Dipole Moment
3.6678 Debye
Server
batch (280986)
CPU time
1361.4 sec
Geometry Sequence Energies
Step
Energy
0
-625.229221219
1
-625.286803864
2
-625.312095418
3
-625.319081743
4
-625.320507653
5
-625.320694558
6
-625.320701098
7
-625.320701098
8
-625.320701098
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.98245
0.09948382357
b
0.47157
0.01572988204
c
0.40719
0.01358239639
Partial Charges
Atom
Symbol
Charge
1
C
-0.154817
2
C
0.283170
3
C
-0.154383
4
C
-0.172514
5
C
0.086112
6
C
-0.169726
7
H
0.182847
8
C
0.548837
9
O
-0.578402
10
H
0.419373
11
O
-0.460455
12
H
0.178481
13
H
0.190666
14
N
0.384346
15
O
-0.386835
16
O
-0.388213
17
H
0.191514
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
49.2021
0.5531
2
A"
74.1162
0.3003
3
A"
82.7307
2.2784
4
A'
161.4257
2.2235
5
A"
247.4382
3.4741
6
A'
278.1442
2.3959
7
A'
296.3710
0.3381
8
A"
421.3112
0.2687
9
A"
459.1459
6.6832
10
A'
482.9932
12.8436
11
A'
509.6958
19.4038
12
A'
546.4060
0.1490
13
A"
611.5323
57.9428
14
A'
641.7663
0.2996
15
A'
668.7921
30.5419
16
A"
693.8246
9.4791
17
A"
733.0222
106.8950
18
A'
780.9765
48.0319
19
A"
793.3267
9.9957
20
A"
863.4805
0.0491
21
A'
870.1897
32.2067
22
A"
899.1866
19.8352
23
A"
994.6805
0.1789
24
A"
1007.7857
0.0396
25
A'
1036.0392
10.6478
26
A'
1121.8473
108.7220
27
A'
1129.6441
23.9827
28
A'
1137.7762
3.7292
29
A'
1201.8641
79.5948
30
A'
1221.2550
204.5617
31
A'
1331.2213
3.8605
32
A'
1378.2717
24.0056
33
A'
1393.5756
373.1161
34
A'
1402.9428
34.5160
35
A'
1452.0829
20.1529
36
A'
1537.4537
0.9534
37
A'
1620.8904
107.4872
38
A'
1659.5404
5.2232
39
A'
1672.3238
102.8459
40
A'
1828.8296
281.5488
41
A'
3233.9228
0.6162
42
A'
3238.7320
0.5269
43
A'
3256.6560
1.0676
44
A'
3257.1077
1.2869
45
A'
3697.4072
89.0939
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT