GENERAL INFO

Title: pph3zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H15Cl5PZr
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -3384.88437343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1296 -0.5962 -0.1369 12.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3412 -226.4240 -225.9653 -2.2371 0.8911 2.0732

JOB |

Energies

Energy Value Units
SCF Done: -3384.88437343 Eh
Zero-point correction 0.281523 Eh
Thermal correction to Energy 0.308632 Eh
Thermal correction to Enthalpy 0.309577 Eh
Thermal correction to Gibbs Free Energy 0.219837 Eh
Sum of electronic and zero-point Energies -3384.602851 Eh
Sum of electronic and thermal Energies -3384.575741 Eh
Sum of electronic and thermal Enthalpies -3384.574797 Eh
Sum of electronic and thermal Free Energies -3384.664536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1296 -0.5962 -0.1369 12.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3412 -226.4240 -225.9653 -2.2371 0.8911 2.0732

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