GENERAL INFO

Title: /vacuum/complexes pme3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 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: -1900.02516327 Eh
Zero-point correction 0.119824 Eh
Thermal correction to Energy 0.133663 Eh
Thermal correction to Enthalpy 0.134607 Eh
Thermal correction to Gibbs Free Energy 0.077214 Eh
Sum of electronic and zero-point Energies -1899.905339 Eh
Sum of electronic and thermal Energies -1899.891500 Eh
Sum of electronic and thermal Enthalpies -1899.890556 Eh
Sum of electronic and thermal Free Energies -1899.947949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4319 0.0000 0.0031 5.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2621 -78.4765 -78.4762 -0.0004 -0.0071 0.0018

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