GENERAL INFO
Title:
2_R
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9252
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 16 H 15 N 4 Pt 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-956.199443152
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.4347
1.0404
2.1222
14.6269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.4025
-51.5830
-144.7754
5.3408
-5.8604
1.6893
JOB
|
Energies
Energy
Value
Units
SCF Done:
-956.199443153
Eh
Zero-point correction
0.283240
Eh
Thermal correction to Energy
0.301009
Eh
Thermal correction to Enthalpy
0.301953
Eh
Thermal correction to Gibbs Free Energy
0.237998
Eh
Sum of electronic and zero-point Energies
-955.916203
Eh
Sum of electronic and thermal Energies
-955.898434
Eh
Sum of electronic and thermal Enthalpies
-955.897490
Eh
Sum of electronic and thermal Free Energies
-955.961445
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.5468
61.1019
98.3558
104.1504
120.4147
150.8633
164.2713
189.4753
197.3174
223.0155
232.6770
244.6430
264.1428
278.6470
300.4855
321.6727
341.1303
351.6117
407.2722
428.3024
445.8925
455.4204
479.9982
497.9344
499.2559
536.6722
545.8130
584.0871
589.5372
650.6582
652.0214
668.8132
680.3703
720.7636
727.3649
732.7671
753.8214
763.1646
776.1866
804.9742
811.1984
831.2518
836.5728
881.9205
902.2643
919.6280
946.2235
977.0774
1002.8883
1010.9072
1013.5939
1018.6895
1032.4502
1047.0631
1053.9481
1077.9545
1095.8241
1101.7597
1128.9355
1141.9707
1160.8617
1169.4066
1185.6773
1206.2768
1250.6156
1300.9406
1304.5753
1315.2464
1328.1696
1343.3328
1366.9191
1407.7407
1444.3335
1451.7411
1462.0334
1476.4474
1492.3668
1500.7053
1529.2787
1533.4643
1622.4408
1625.7308
1634.3063
1637.9826
1652.4276
1666.2813
1685.3946
2993.3706
3077.8244
3093.5361
3202.7512
3210.5205
3211.4481
3214.7980
3221.1781
3223.3100
3226.2104
3228.4422
3234.4456
3235.3136
3578.0105
3701.5000
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.4955
1.0636
2.0208
14.6742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.3598
-51.1837
-144.7207
5.4030
-6.1161
1.8029
Report data
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