GENERAL INFO

Title: cp4-nme2zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12Cl5N2Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2731.92445388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6943 0.0000 0.0000 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3700 -159.0114 -174.1236 0.0000 0.0000 0.3837

JOB |

Energies

Energy Value Units
SCF Done: -2731.92445388 Eh
Zero-point correction 0.189013 Eh
Thermal correction to Energy 0.211650 Eh
Thermal correction to Enthalpy 0.212594 Eh
Thermal correction to Gibbs Free Energy 0.134073 Eh
Sum of electronic and zero-point Energies -2731.735441 Eh
Sum of electronic and thermal Energies -2731.712804 Eh
Sum of electronic and thermal Enthalpies -2731.711860 Eh
Sum of electronic and thermal Free Energies -2731.790381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6943 0.0000 0.0000 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3700 -159.0114 -174.1236 0.0000 0.0000 0.3837

Report data Creative Commons License
This HTML file Creative Commons License