GENERAL INFO

Title: /vacuum/complexes pf3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 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: -2079.81347234 Eh
Zero-point correction 0.014866 Eh
Thermal correction to Energy 0.026034 Eh
Thermal correction to Enthalpy 0.026979 Eh
Thermal correction to Gibbs Free Energy -0.026621 Eh
Sum of electronic and zero-point Energies -2079.798607 Eh
Sum of electronic and thermal Energies -2079.787438 Eh
Sum of electronic and thermal Enthalpies -2079.786494 Eh
Sum of electronic and thermal Free Energies -2079.840093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7601 -0.0021 0.0010 0.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5926 -73.8324 -73.8294 0.0011 -0.0024 0.0006

Report data Creative Commons License
This HTML file Creative Commons License