GENERAL INFO

Title: cp3-ph2zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H10Cl5Zr
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: -2926.08708999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7690 0.0000 -0.0010 15.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1725 -180.6750 -208.5490 0.0000 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2926.08708999 Eh
Zero-point correction 0.204546 Eh
Thermal correction to Energy 0.227479 Eh
Thermal correction to Enthalpy 0.228423 Eh
Thermal correction to Gibbs Free Energy 0.147802 Eh
Sum of electronic and zero-point Energies -2925.882544 Eh
Sum of electronic and thermal Energies -2925.859611 Eh
Sum of electronic and thermal Enthalpies -2925.858667 Eh
Sum of electronic and thermal Free Energies -2925.939288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7690 0.0000 -0.0010 15.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1725 -180.6750 -208.5490 0.0000 -0.0001 0.0000

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