WebMO Job Summary

261973: C7H5O3N 2-nitrobenzaldehyde isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -550.236052214 Hartree
ZPE 0.111743 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -550.115436 Hartree
Enthalpy -550.114492 Hartree
Free Energy -550.159327 Hartree
Cv 32.584 cal/mol-K
Entropy 94.365 cal/mol-K
Dipole Moment 4.8690 Debye
Server class (262918)
CPU time 11766 sec

Geometry Sequence Energies

Step Energy (au)  
0 -550.169317693  
1 -550.214728436  
2 -550.194941602  
3 -550.211780969  
4 -550.222169831  
5 -550.230874596  
6 -550.231642779  
7 -550.234059805  
8 -550.218174898  
9 -550.235692239  
10 -550.235825831  
11 -550.236021568  
12 -550.236048612  
13 -550.236051894  
14 -550.236052214  
15 -550.236052214  
16 -550.236052214  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.40703 0.04693346889
b 1.21798 0.04062743967
c 0.66839 0.02229509056

Partial Charges

Atom Symbol Charge
1 C -0.054342  
2 C -0.192518  
3 C -0.044561  
4 C -0.511101  
5 C 1.312838  
6 C -0.585836  
7 N -0.014882  
8 O -0.158223  
9 O -0.131203  
10 C 0.148762  
11 O -0.372529  
12 H 0.122854  
13 H 0.133619  
14 H 0.104828  
15 H 0.104751  
16 H 0.137543  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 46.1424 3.2690
2 A 98.3418 3.9100
3 A 122.4582 1.9183
4 A 194.8409 3.6532
5 A 261.8783 2.7240
6 A 295.8060 7.8113
7 A 376.8728 2.9708
8 A 401.5055 3.7302
9 A 442.7866 2.6307
10 A 481.8316 2.4803
11 A 572.4209 0.5228
12 A 652.6080 11.1811
13 A 697.3566 7.8031
14 A 710.5014 19.2720
15 A 758.5407 44.7764
16 A 810.6748 17.1482
17 A 832.5128 36.8413
18 A 869.0551 23.3229
19 A 905.9727 3.8483
20 A 985.7751 1.3504
21 A 1009.5972 0.8459
22 A 1021.4076 1.3237
23 A 1060.2982 0.1057
24 A 1097.5576 1.4662
25 A 1157.1858 16.4679
26 A 1188.1776 4.0776
27 A 1204.4973 54.5246
28 A 1295.5906 20.7772
29 A 1343.2020 11.7513
30 A 1369.6833 210.7042
31 A 1426.4388 31.8078
32 A 1479.1644 16.9715
33 A 1506.1315 3.5628
34 A 1570.1400 264.9991
35 A 1610.5901 29.1752
36 A 1639.4783 7.6160
37 A 1761.3945 228.2949
38 A 3005.8203 40.2129
39 A 3177.6613 2.1490
40 A 3191.0883 2.8779
41 A 3199.4108 4.5741
42 A 3217.2115 1.8672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN