GENERAL INFO

Title: /vacuum/complexes pcl3zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 O 3 P 1 Zr 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: -2114.42050837 Eh
Zero-point correction 0.131240 Eh
Thermal correction to Energy 0.149696 Eh
Thermal correction to Enthalpy 0.150641 Eh
Thermal correction to Gibbs Free Energy 0.075944 Eh
Sum of electronic and zero-point Energies -2114.289268 Eh
Sum of electronic and thermal Energies -2114.270812 Eh
Sum of electronic and thermal Enthalpies -2114.269868 Eh
Sum of electronic and thermal Free Energies -2114.344564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4610 0.0059 0.0009 2.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2458 -88.5607 -88.5655 0.0018 -0.0047 0.0065

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