GENERAL INFO
Title:
000064406
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40044
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 21 N 1
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:
-523.878416287
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4376
0.9541
0.1686
1.0631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.5186
-81.1547
-81.0824
2.5117
0.1046
-1.6014
JOB
|
Energies
Energy
Value
Units
SCF Done:
-523.878400097
Eh
Zero-point correction
0.310218
Eh
Thermal correction to Energy
0.321868
Eh
Thermal correction to Enthalpy
0.322813
Eh
Thermal correction to Gibbs Free Energy
0.273156
Eh
Sum of electronic and zero-point Energies
-523.568182
Eh
Sum of electronic and thermal Energies
-523.556532
Eh
Sum of electronic and thermal Enthalpies
-523.555587
Eh
Sum of electronic and thermal Free Energies
-523.605244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
59.8538
83.9460
111.9498
202.5542
219.3025
232.5876
264.2134
294.5504
331.0783
358.3634
407.4413
424.0036
441.9250
472.7830
531.1272
569.2836
650.2430
664.0988
726.2078
748.7950
776.6683
785.4883
796.6247
829.0424
876.1593
892.8030
910.9995
929.8444
950.0102
953.8317
968.8069
982.0985
1007.4257
1009.8654
1024.0239
1056.6846
1070.1005
1077.9136
1093.4143
1106.7805
1112.7717
1119.7684
1129.3508
1148.4009
1163.3552
1165.2372
1181.6017
1184.7075
1211.3202
1229.4564
1243.8757
1254.6114
1268.6560
1282.6375
1292.9243
1301.7318
1306.3031
1306.7561
1322.7370
1329.4258
1342.6470
1348.1864
1349.5845
1358.9768
1371.0577
1435.5291
1448.5661
1460.7064
1463.7091
1467.0581
1472.1000
1478.9948
1489.0223
1492.1480
1504.8315
2824.0866
2864.2476
2927.5596
2953.9656
2966.3646
2973.6912
2983.1214
2986.5321
2990.1594
3001.6069
3003.0530
3009.0970
3012.5369
3015.1516
3019.3177
3038.6653
3044.9088
3049.8431
3066.1207
3071.5715
3436.6939
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4428
-0.9342
0.2491
1.0634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.5479
-80.9358
-81.3538
2.4174
-0.2929
1.5921
Report data
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