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:

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

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