GENERAL INFO
Title:
000064724
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38882
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 18 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:
-571.969486630
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2562
1.1617
0.6157
4.4547
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.8253
-74.7763
-76.6187
-4.4108
-5.2144
-4.1349
JOB
|
Energies
Energy
Value
Units
SCF Done:
-571.969531993
Eh
Zero-point correction
0.269922
Eh
Thermal correction to Energy
0.284470
Eh
Thermal correction to Enthalpy
0.285414
Eh
Thermal correction to Gibbs Free Energy
0.226796
Eh
Sum of electronic and zero-point Energies
-571.699610
Eh
Sum of electronic and thermal Energies
-571.685062
Eh
Sum of electronic and thermal Enthalpies
-571.684118
Eh
Sum of electronic and thermal Free Energies
-571.742736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6828
30.9482
45.4071
66.0887
112.2656
160.1914
210.5130
219.7917
230.4022
267.9470
305.9694
357.3749
363.5817
385.2108
408.9772
432.4367
438.7784
454.7018
492.6007
520.7167
547.1368
563.0656
567.1916
674.5222
686.6538
707.4742
764.7714
772.2999
819.3324
888.5430
905.8788
929.6091
947.7128
960.5552
968.8726
999.5858
1016.5774
1034.3216
1042.4247
1059.3182
1094.6840
1116.7604
1138.5384
1179.7696
1186.0476
1204.5449
1217.9327
1249.9210
1277.0349
1299.6199
1314.1893
1331.7557
1340.2107
1345.8722
1357.7496
1373.1561
1380.7947
1410.3790
1424.2137
1443.7290
1451.6814
1459.3865
1461.9203
1470.1823
1477.6058
1602.2050
1616.0887
1649.6127
1669.4874
2871.5074
2920.8839
2925.4322
2946.0727
2960.3349
2975.3824
2988.0853
3041.6549
3046.4092
3056.3756
3069.0991
3071.3586
3102.5695
3147.8636
3526.1567
3547.6652
3674.3383
3692.4701
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2369
-0.6570
1.2079
4.4544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.2765
-72.8959
-77.8502
-2.9349
6.7569
3.0494
Report data
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