GENERAL INFO
Title:
000054389
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34803
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 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:
-407.293471940
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5402
-0.2543
1.0564
1.2134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.6236
-63.1120
-60.7317
-1.3977
3.8613
2.1336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-407.293506873
Eh
Zero-point correction
0.245212
Eh
Thermal correction to Energy
0.255279
Eh
Thermal correction to Enthalpy
0.256224
Eh
Thermal correction to Gibbs Free Energy
0.211007
Eh
Sum of electronic and zero-point Energies
-407.048295
Eh
Sum of electronic and thermal Energies
-407.038227
Eh
Sum of electronic and thermal Enthalpies
-407.037283
Eh
Sum of electronic and thermal Free Energies
-407.082499
Eh
IR spectrum
Selected frequency:
.... select ....
Base
122.2766
142.6702
166.3149
215.9604
252.6146
274.2458
305.8470
317.0609
353.9538
368.1547
450.8208
456.6773
498.7508
550.8937
617.5316
719.9129
728.3566
792.2137
815.6810
847.3961
855.0693
869.0958
908.8637
958.5775
979.3175
991.3490
1008.9483
1014.3232
1036.4904
1075.0516
1085.5414
1091.2820
1110.1543
1119.5528
1154.7644
1181.3645
1187.2979
1213.8744
1234.4266
1241.6171
1254.2967
1264.6743
1302.0960
1316.1394
1327.5828
1331.1929
1341.1579
1350.1104
1361.4882
1380.3695
1418.3827
1458.0996
1461.9705
1463.4754
1467.4472
1472.7142
1476.6936
1626.9653
2877.5613
2953.4023
2954.1811
2961.6457
2965.7494
2980.0222
3008.9276
3012.8393
3020.9366
3026.4953
3038.6713
3076.3362
3083.1789
3102.9802
3182.5097
3434.5184
3566.4099
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5242
0.2423
-1.0672
1.2134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.5293
-63.0365
-60.9630
1.3055
-4.0011
2.0658
Report data
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