WebMO Job Summary

402050: C4H6N2 342 diimine in MeOH, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne
Stoichiometry C4H6N2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -265.580969203 Hartree
ZPE 0.098904 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -265.477175 Hartree
Enthalpy -265.476231 Hartree
Free Energy -265.509467 Hartree
Cv 17.985 cal/mol-K
Entropy 69.951 cal/mol-K
Dipole Moment 0.1419 Debye
Server batch (413220)
CPU time 915.2 sec

Geometry Sequence Energies

Step Energy  
0 -265.580926496  
1 -265.580964420  
2 -265.580968997  
3 -265.580969203  
4 -265.580969203  
5 -265.580969203  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.68066 0.18948642130
b 5.21081 0.17381391229
c 2.90904 0.09703512955

Partial Charges

Atom Symbol Charge
1 C -0.142377  
2 C -0.142377  
3 N -0.295123  
4 C 0.059438  
5 C 0.059438  
6 N -0.295123  
7 H 0.121973  
8 H 0.121973  
9 H 0.129620  
10 H 0.126468  
11 H 0.129620  
12 H 0.126468  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 208.6545 2.4934
2 B 286.6939 41.9660
3 B 531.8473 3.0750
4 A 549.3524 0.0724
5 A 568.7489 0.4230
6 B 790.5087 1.8111
7 A 854.1653 2.0058
8 B 855.4702 52.0705
9 A 933.1400 8.2741
10 B 939.2896 67.4354
11 A 995.1387 0.5058
12 A 1035.4209 1.5172
13 B 1047.7189 11.2860
14 A 1105.4339 1.2646
15 B 1225.3194 14.1202
16 A 1274.7499 8.2841
17 A 1361.9411 4.6065
18 B 1367.1336 0.8502
19 B 1384.4986 0.2674
20 A 1398.5492 15.3018
21 B 1472.0853 8.8722
22 A 1476.0767 5.0957
23 A 1642.4339 30.5852
24 B 1713.4867 10.7825
25 A 2999.0242 12.0890
26 B 3009.1798 54.2166
27 A 3079.7884 60.4588
28 B 3081.5844 16.5683
29 B 3106.5227 13.1581
30 A 3119.7029 70.8870
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.