GENERAL INFO

Title: cp5-nhmeomezrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H7Cl5NOZr
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: -2673.15348148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8808 0.7238 0.0069 11.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9493 -143.9355 -157.6813 4.9946 -0.1157 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -2673.15348148 Eh
Zero-point correction 0.120326 Eh
Thermal correction to Energy 0.139924 Eh
Thermal correction to Enthalpy 0.140869 Eh
Thermal correction to Gibbs Free Energy 0.066686 Eh
Sum of electronic and zero-point Energies -2673.033155 Eh
Sum of electronic and thermal Energies -2673.013557 Eh
Sum of electronic and thermal Enthalpies -2673.012613 Eh
Sum of electronic and thermal Free Energies -2673.086796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8808 0.7238 0.0069 11.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9493 -143.9355 -157.6813 4.9946 -0.1157 -0.0175

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