GENERAL INFO

Title: /vacuum/complexes pcl3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 P 1 Ti 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: -3160.84430650 Eh
Zero-point correction 0.010906 Eh
Thermal correction to Energy 0.023221 Eh
Thermal correction to Enthalpy 0.024165 Eh
Thermal correction to Gibbs Free Energy -0.032552 Eh
Sum of electronic and zero-point Energies -3160.833401 Eh
Sum of electronic and thermal Energies -3160.821086 Eh
Sum of electronic and thermal Enthalpies -3160.820142 Eh
Sum of electronic and thermal Free Energies -3160.876859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2499 -0.0011 0.0007 0.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4022 -93.5801 -93.5805 -0.0018 0.0032 0.0003

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