GENERAL INFO

Title: /vacuum/complexes fenilomeZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 5 O 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2694.65531659 Eh
Zero-point correction 0.126622 Eh
Thermal correction to Energy 0.145049 Eh
Thermal correction to Enthalpy 0.145993 Eh
Thermal correction to Gibbs Free Energy 0.076569 Eh
Sum of electronic and zero-point Energies -2694.528695 Eh
Sum of electronic and thermal Energies -2694.510268 Eh
Sum of electronic and thermal Enthalpies -2694.509324 Eh
Sum of electronic and thermal Free Energies -2694.578747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2201 -0.8583 0.0017 10.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0094 -172.7949 -176.6595 -7.9598 0.0081 0.0018

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