GENERAL INFO
Title:
000068636
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 16 N 4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-760.996892479
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1606
0.0136
0.1760
0.2387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.4891
-89.6632
-113.8723
-5.0865
-0.2284
0.3377
JOB
|
Energies
Energy
Value
Units
SCF Done:
-760.996883021
Eh
Zero-point correction
0.274174
Eh
Thermal correction to Energy
0.290111
Eh
Thermal correction to Enthalpy
0.291055
Eh
Thermal correction to Gibbs Free Energy
0.229536
Eh
Sum of electronic and zero-point Energies
-760.722709
Eh
Sum of electronic and thermal Energies
-760.706772
Eh
Sum of electronic and thermal Enthalpies
-760.705828
Eh
Sum of electronic and thermal Free Energies
-760.767347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-39.7690
26.2165
38.2047
58.0816
84.7297
97.2637
117.1638
130.1900
156.4045
208.7907
247.4544
265.7308
299.2472
324.2171
355.6037
378.8141
403.2494
411.3673
413.3633
462.0097
494.7697
511.6120
516.3043
610.9198
613.8900
618.7618
644.1043
692.1009
693.5565
735.1679
756.8809
757.8005
824.3635
826.8707
837.4559
891.9329
893.3303
954.8962
963.4067
965.4540
978.5103
980.6451
983.8917
985.6434
987.8275
1023.5290
1027.0604
1065.5566
1084.3418
1088.0064
1102.0666
1106.0510
1125.0466
1170.0832
1171.0336
1182.9393
1189.0828
1205.2963
1211.7598
1321.8582
1325.0138
1330.2944
1340.1481
1377.4456
1385.3456
1393.9110
1419.0126
1432.1156
1445.8698
1448.1313
1461.0349
1473.6364
1479.0370
1485.0263
1492.7466
1501.4131
1584.1446
1585.3316
1611.8630
1617.5950
2976.0933
2977.0622
3058.7047
3068.4711
3120.8099
3126.1008
3126.8463
3126.9471
3134.4948
3134.9274
3156.8543
3158.0866
3168.7527
3170.7470
3190.4145
3192.2414
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1602
0.0142
0.1763
0.2387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.4259
-89.7292
-113.8720
-5.1602
-0.2237
0.3861
Report data
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