GENERAL INFO
Title:
/vacuum/complexes pcl3tame4piram
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16409
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 4 H 12 Cl 3 P 1 Ta 1
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1938.39657373
Eh
Zero-point correction
0.149218
Eh
Thermal correction to Energy
0.165998
Eh
Thermal correction to Enthalpy
0.166942
Eh
Thermal correction to Gibbs Free Energy
0.102737
Eh
Sum of electronic and zero-point Energies
-1938.247355
Eh
Sum of electronic and thermal Energies
-1938.230576
Eh
Sum of electronic and thermal Enthalpies
-1938.229632
Eh
Sum of electronic and thermal Free Energies
-1938.293837
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.5753
56.2066
57.6916
76.4677
98.2982
99.4119
100.4217
108.5290
155.3414
157.8448
196.5865
196.7924
211.0283
214.5636
273.4570
273.6369
293.9472
382.8279
438.8943
502.0709
502.7740
522.0681
538.6186
555.0303
555.1808
580.0501
580.2649
671.3882
715.8988
719.8302
721.9809
723.8004
727.3894
1229.5405
1254.9586
1255.1696
1273.6367
1423.3767
1440.4475
1444.1086
1444.3351
1455.1646
1455.3690
1472.6537
1477.4912
2990.6124
2999.7094
3000.6678
3010.2569
3064.3027
3076.7912
3077.8691
3086.3486
3125.8245
3130.5522
3131.0285
3138.2231
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2642
-0.0071
0.0242
1.2644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0336
-92.6319
-92.6484
-0.0116
0.0147
0.0011
Report data
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