GENERAL INFO
Title:
000117152
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89742
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 14 N 2 O 2
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:
-496.235208438
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8408
0.2124
1.8899
2.6468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.2052
-50.5740
-62.8396
1.4490
0.5138
1.0490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-496.235201934
Eh
Zero-point correction
0.200735
Eh
Thermal correction to Energy
0.213725
Eh
Thermal correction to Enthalpy
0.214669
Eh
Thermal correction to Gibbs Free Energy
0.160927
Eh
Sum of electronic and zero-point Energies
-496.034467
Eh
Sum of electronic and thermal Energies
-496.021477
Eh
Sum of electronic and thermal Enthalpies
-496.020533
Eh
Sum of electronic and thermal Free Energies
-496.074275
Eh
IR spectrum
Selected frequency:
.... select ....
Base
50.9678
59.6620
68.8932
87.8276
101.9749
134.4951
155.7423
213.5865
229.0733
237.7940
284.8320
305.8523
342.6199
372.7004
445.1630
490.9326
560.5537
581.2943
700.0552
816.2652
818.9809
825.3413
838.1908
851.3889
869.9949
945.7294
997.3010
1028.1761
1034.5430
1044.3434
1065.5520
1115.0241
1120.9974
1136.1453
1136.7076
1236.0173
1238.0014
1308.7418
1349.4210
1352.9114
1385.1915
1390.5341
1393.2652
1447.5705
1457.5352
1457.8356
1461.3298
1481.5530
1483.6919
1491.5379
1493.5076
1613.9127
2982.4777
2986.0057
2993.0669
2995.2879
2995.5891
3047.2975
3055.2279
3089.8901
3092.2225
3092.3217
3102.4750
3103.3122
3103.7556
3362.1195
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7903
-0.2500
1.9333
2.6468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.2367
-50.7110
-63.3784
1.7408
-0.8048
-1.1046
Report data
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