WebMO Job Summary

610479: C6H7O2N, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H7NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -437.957187351 Hartree
ZPE 0.125530 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -437.823731 Hartree
Enthalpy -437.822787 Hartree
Free Energy -437.864656 Hartree
Cv 29.218 cal/mol-K
Entropy 88.121 cal/mol-K
Dipole Moment 4.1455 Debye
Server default (2766599)
CPU time 1940 sec

Geometry Sequence Energies

Step Energy  
0 -437.942056219  
1 -437.953132527  
2 -437.956296357  
3 -437.956631998  
4 -437.957010646  
5 -437.957132506  
6 -437.957176347  
7 -437.957183780  
8 -437.957186875  
9 -437.957187247  
10 -437.957187351  
11 -437.957187351  
12 -437.957187351  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.97826 0.13270046974
b 1.01579 0.03388310723
c 0.98477 0.03284839140

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 72.2743 4.5441
2 A 120.7029 4.7668
3 A 166.5676 7.0480
4 A 216.7897 10.1822
5 A 285.1564 45.9789
6 A 317.1263 0.7725
7 A 426.3242 5.8910
8 A 464.3900 4.5815
9 A 566.5967 11.2418
10 A 668.5320 1.7593
11 A 737.4960 16.1057
12 A 773.7838 10.4323
13 A 837.5160 29.9042
14 A 872.6008 75.8164
15 A 881.4103 35.2528
16 A 891.9420 95.1172
17 A 927.4856 15.8206
18 A 957.2272 8.2918
19 A 996.0202 6.5898
20 A 1019.3434 25.4095
21 A 1074.5649 3.1200
22 A 1086.7399 63.8113
23 A 1150.8879 3.4500
24 A 1165.7927 9.6735
25 A 1201.7643 4.2988
26 A 1221.8112 6.2453
27 A 1226.2977 6.9242
28 A 1271.2633 2.4817
29 A 1302.8148 31.9245
30 A 1345.1564 13.3655
31 A 1449.1248 22.7174
32 A 1516.9505 4.0658
33 A 1687.1916 14.8503
34 A 1710.3029 18.7565
35 A 1929.8795 448.2196
36 A 2938.3591 58.8892
37 A 3037.7984 23.5240
38 A 3143.8866 14.5658
39 A 3163.8773 23.3886
40 A 3240.7970 5.7949
41 A 3474.8792 0.5397
42 A 3561.9314 0.1144
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700)