WebMO Job Summary

384967: C7H5O3N 2-nitrobenzaldehyde isomer 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H5NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -550.231215098 Hartree
ZPE 0.111323 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -550.110837 Hartree
Enthalpy -550.109893 Hartree
Free Energy -550.155409 Hartree
Cv 32.790 cal/mol-K
Entropy 95.797 cal/mol-K
Dipole Moment 6.7645 Debye
Server class (386550)
CPU time 14282 sec

Geometry Sequence Energies

Step Energy (au)  
0 -550.205264846  
1 -550.217438739  
2 -550.206070365  
3 -550.222640909  
4 -550.225337194  
5 -550.226128281  
6 -550.228186200  
7 -550.229641016  
8 -550.231008543  
9 -550.231157932  
10 -550.231151057  
11 -550.231201139  
12 -550.231204364  
13 -550.231205478  
14 -550.231206832  
15 -550.231209288  
16 -550.231212307  
17 -550.231213890  
18 -550.231215045  
19 -550.231215098  
20 -550.231215098  
21 -550.231215098  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.75087 0.05840273674
b 1.09088 0.03638784002
c 0.74198 0.02474978874

Partial Charges

Atom Symbol Charge
1 C 0.103473  
2 C -0.069608  
3 C -0.060136  
4 C -0.613094  
5 C 1.413477  
6 C -0.968041  
7 N 0.074694  
8 O -0.139139  
9 O -0.121116  
10 C 0.221852  
11 O -0.366001  
12 H 0.092778  
13 H 0.105842  
14 H 0.101090  
15 H 0.104567  
16 H 0.119360  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.3828 0.8831
2 A 101.7618 0.7026
3 A 148.9426 2.4435
4 A 168.6869 0.2496
5 A 218.0296 6.7140
6 A 270.1513 13.7750
7 A 331.9200 3.0131
8 A 380.0197 0.4517
9 A 447.1201 2.5800
10 A 487.1711 4.2816
11 A 590.6794 3.1455
12 A 660.2711 13.4720
13 A 675.8373 10.1200
14 A 735.4387 4.2511
15 A 751.3558 34.5016
16 A 790.4042 30.4282
17 A 834.3517 39.9691
18 A 884.1589 23.3479
19 A 891.9849 2.2068
20 A 967.9809 1.1020
21 A 1002.5300 0.2178
22 A 1018.6824 0.9146
23 A 1059.3477 0.7605
24 A 1115.8643 3.1078
25 A 1164.7968 2.2753
26 A 1189.8486 1.2697
27 A 1215.4456 65.6671
28 A 1298.6335 3.8182
29 A 1338.4193 18.9418
30 A 1407.4559 128.9599
31 A 1423.6872 4.9949
32 A 1483.1799 4.3260
33 A 1514.4439 8.3599
34 A 1594.5794 317.2534
35 A 1616.7469 11.4838
36 A 1636.4309 39.2899
37 A 1780.8318 224.9051
38 A 2899.8442 94.5587
39 A 3166.1121 1.6607
40 A 3180.8434 2.4234
41 A 3193.3302 4.6641
42 A 3201.4043 2.6495
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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