GENERAL INFO

Title: /vacuum/complexes h2ZrCl5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 5 Zr 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2349.68970507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0195 -0.1092 0.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6844 -112.3166 -99.2651 -0.0018 0.0018 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -2349.68970507 Eh
Zero-point correction 0.018319 Eh
Thermal correction to Energy 0.030617 Eh
Thermal correction to Enthalpy 0.031562 Eh
Thermal correction to Gibbs Free Energy -0.022641 Eh
Sum of electronic and zero-point Energies -2349.671386 Eh
Sum of electronic and thermal Energies -2349.659088 Eh
Sum of electronic and thermal Enthalpies -2349.658143 Eh
Sum of electronic and thermal Free Energies -2349.712346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0195 -0.1092 0.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6844 -112.3166 -99.2651 -0.0018 0.0018 0.1100

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