GENERAL INFO
Title:
000059234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37827
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 N 2
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:
-614.850700128
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9556
-2.6736
-0.8670
4.0786
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.9352
-85.2251
-92.2094
-1.0825
-1.3854
-0.7208
JOB
|
Energies
Energy
Value
Units
SCF Done:
-614.850696970
Eh
Zero-point correction
0.283630
Eh
Thermal correction to Energy
0.298178
Eh
Thermal correction to Enthalpy
0.299122
Eh
Thermal correction to Gibbs Free Energy
0.240431
Eh
Sum of electronic and zero-point Energies
-614.567067
Eh
Sum of electronic and thermal Energies
-614.552519
Eh
Sum of electronic and thermal Enthalpies
-614.551575
Eh
Sum of electronic and thermal Free Energies
-614.610266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3022
50.7602
64.6886
94.9539
121.9498
135.6483
183.6812
215.7483
228.8005
237.3340
306.7550
317.3319
326.1610
375.2137
403.3061
408.0270
455.5891
512.2978
516.5976
545.0864
591.7458
620.0130
680.7888
733.8206
744.1316
746.0574
765.2732
769.6262
838.2232
864.8778
872.7977
881.3378
893.5716
930.8716
939.2513
975.0093
981.9497
1013.2177
1036.8673
1052.0322
1069.3417
1095.5944
1102.6399
1124.0207
1150.4498
1160.0176
1166.2349
1169.2048
1196.8170
1218.9053
1234.9235
1241.4898
1278.9717
1280.7275
1296.5075
1304.3656
1325.0557
1338.3583
1347.8648
1366.6603
1371.9499
1394.8864
1438.7129
1456.6759
1464.0820
1470.0068
1473.4811
1474.8251
1478.8602
1482.7122
1497.1327
1499.1772
1569.4961
1595.6496
1618.3448
2964.9306
2968.3476
2976.7891
2977.9900
2981.1172
2991.7093
3003.5905
3029.4089
3032.3224
3044.8625
3056.0809
3077.3535
3082.2221
3106.7190
3124.3256
3145.8593
3160.7457
3580.1061
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8786
2.7694
-0.8243
4.0786
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1127
-85.4592
-92.1575
-0.6252
1.3101
0.8976
Report data
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