GENERAL INFO
Title:
000060150
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37340
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 18 N 2 O 3
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:
-649.922124433
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5056
-2.5112
0.0693
2.5625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.4423
-91.1706
-73.0605
7.8615
-7.7688
-5.6140
JOB
|
Energies
Energy
Value
Units
SCF Done:
-649.922119636
Eh
Zero-point correction
0.262329
Eh
Thermal correction to Energy
0.278653
Eh
Thermal correction to Enthalpy
0.279597
Eh
Thermal correction to Gibbs Free Energy
0.218032
Eh
Sum of electronic and zero-point Energies
-649.659790
Eh
Sum of electronic and thermal Energies
-649.643467
Eh
Sum of electronic and thermal Enthalpies
-649.642523
Eh
Sum of electronic and thermal Free Energies
-649.704088
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7346
39.7938
54.6312
79.0187
94.3557
119.5349
138.3416
146.7483
207.7087
213.3774
221.2269
239.5230
267.5056
276.0471
280.9909
289.1659
322.7027
339.1426
381.2652
409.9346
438.8838
486.5030
519.8840
568.5108
690.0638
765.0847
769.1155
800.8357
817.4409
841.9438
917.4929
928.0065
949.3068
952.8724
980.2108
1027.6406
1035.2235
1071.6470
1077.8132
1088.9307
1097.0814
1104.9969
1134.9494
1166.9853
1221.1693
1222.1830
1249.7156
1264.6072
1273.9123
1283.5516
1310.5691
1317.5134
1320.9400
1332.7045
1346.2683
1351.0101
1362.2335
1385.1836
1390.8995
1398.4852
1402.3654
1451.3745
1452.6396
1461.5242
1463.2602
1474.6173
1476.4460
1489.1628
1502.9489
2928.4651
2962.0372
2979.6510
2981.6864
2984.8431
2989.4121
2995.2267
3019.2155
3024.5518
3042.7078
3075.5315
3077.3886
3082.1441
3093.8713
3096.0765
3099.4526
3564.1516
3564.3126
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7718
-2.0031
-1.3990
2.5623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.9241
-78.9725
-86.0944
12.7906
-0.4471
-7.8718
Report data
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