GENERAL INFO

Title: cp7-omezrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6Cl5O2Zr
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: -2693.00842403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7858 -0.0016 0.0000 8.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2127 -140.1490 -156.3336 -0.0003 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2693.00842403 Eh
Zero-point correction 0.108411 Eh
Thermal correction to Energy 0.127327 Eh
Thermal correction to Enthalpy 0.128271 Eh
Thermal correction to Gibbs Free Energy 0.058411 Eh
Sum of electronic and zero-point Energies -2692.900013 Eh
Sum of electronic and thermal Energies -2692.881097 Eh
Sum of electronic and thermal Enthalpies -2692.880153 Eh
Sum of electronic and thermal Free Energies -2692.950013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7858 -0.0016 0.0000 8.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2127 -140.1490 -156.3336 -0.0003 -0.0001 -0.0002

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