GENERAL INFO

Title: pyrazc3nme2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8Cl5N2Zr
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: -2653.32346466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2532 -0.2002 0.0299 15.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0304 -151.5113 -161.3261 0.7972 -0.6797 0.1722

JOB |

Energies

Energy Value Units
SCF Done: -2653.32346466 Eh
Zero-point correction 0.134685 Eh
Thermal correction to Energy 0.152843 Eh
Thermal correction to Enthalpy 0.153787 Eh
Thermal correction to Gibbs Free Energy 0.085368 Eh
Sum of electronic and zero-point Energies -2653.188780 Eh
Sum of electronic and thermal Energies -2653.170622 Eh
Sum of electronic and thermal Enthalpies -2653.169678 Eh
Sum of electronic and thermal Free Energies -2653.238097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2532 -0.2002 0.0299 15.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0304 -151.5113 -161.3261 0.7972 -0.6797 0.1722

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