GENERAL INFO

Title: cp8-nipr2zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H28Cl5N2Zr
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: -3046.47642635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7436 -0.0001 0.0000 18.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8990 -215.5508 -227.6173 0.0003 0.0000 -0.6655

JOB |

Energies

Energy Value Units
SCF Done: -3046.47642635 Eh
Zero-point correction 0.417897 Eh
Thermal correction to Energy 0.450217 Eh
Thermal correction to Enthalpy 0.451161 Eh
Thermal correction to Gibbs Free Energy 0.352692 Eh
Sum of electronic and zero-point Energies -3046.058529 Eh
Sum of electronic and thermal Energies -3046.026209 Eh
Sum of electronic and thermal Enthalpies -3046.025265 Eh
Sum of electronic and thermal Free Energies -3046.123735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7436 -0.0001 0.0000 18.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8990 -215.5508 -227.6173 0.0003 0.0000 -0.6655

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