GENERAL INFO
Title:
000105536
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86720
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 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:
-444.142150724
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6301
1.9251
-0.5322
5.0425
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.3014
-64.2391
-67.2282
8.9939
-0.1802
-0.6550
JOB
|
Energies
Energy
Value
Units
SCF Done:
-444.142211153
Eh
Zero-point correction
0.221543
Eh
Thermal correction to Energy
0.234875
Eh
Thermal correction to Enthalpy
0.235819
Eh
Thermal correction to Gibbs Free Energy
0.179789
Eh
Sum of electronic and zero-point Energies
-443.920668
Eh
Sum of electronic and thermal Energies
-443.907336
Eh
Sum of electronic and thermal Enthalpies
-443.906392
Eh
Sum of electronic and thermal Free Energies
-443.962422
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.6137
34.4625
44.5767
79.9267
106.0297
137.1172
166.0179
175.1788
221.2852
239.8250
311.3243
362.7352
387.5500
403.1711
419.4977
487.6341
526.2114
533.3569
626.5864
702.4532
740.1121
807.0387
814.0319
857.5682
873.4177
937.5592
945.3090
977.2623
987.8461
992.7057
1019.0193
1040.3081
1051.9975
1064.7074
1083.3846
1146.6142
1203.2589
1216.3914
1266.9173
1288.0805
1301.7474
1320.1206
1343.6232
1358.3805
1394.0419
1401.0615
1428.9245
1453.1231
1456.3308
1463.6014
1466.5997
1471.9498
1475.0205
1484.1483
1639.8388
1668.0185
2162.0445
2959.9874
2965.7238
2968.0026
2975.7158
2990.6337
3025.6127
3037.1876
3037.8189
3049.0560
3059.0360
3086.4319
3087.3187
3099.2356
3124.8004
3189.0733
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6090
2.0452
-0.0487
5.0427
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.3765
-64.3840
-67.4617
9.6365
2.3979
-0.4296
Report data
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