GENERAL INFO

Title: /vacuum/complexes bpinZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Cl 5 O 2 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: -2602.45237504 Eh
Zero-point correction 0.073278 Eh
Thermal correction to Energy 0.089434 Eh
Thermal correction to Enthalpy 0.090378 Eh
Thermal correction to Gibbs Free Energy 0.022889 Eh
Sum of electronic and zero-point Energies -2602.379097 Eh
Sum of electronic and thermal Energies -2602.362941 Eh
Sum of electronic and thermal Enthalpies -2602.361997 Eh
Sum of electronic and thermal Free Energies -2602.429486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1204 -0.0001 0.0011 8.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8568 -160.7988 -154.9616 0.0010 0.0039 0.4822

Report data Creative Commons License
This HTML file Creative Commons License