GENERAL INFO

Title: h2_eta1_zrcl5_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2Cl5Zr
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: -2349.68928359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -0.0071 0.3900 0.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7849 -110.7979 -100.9133 0.0084 -0.4010 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -2349.68928359 Eh
Zero-point correction 0.016263 Eh
Thermal correction to Energy 0.027283 Eh
Thermal correction to Enthalpy 0.028228 Eh
Thermal correction to Gibbs Free Energy -0.023264 Eh
Sum of electronic and zero-point Energies -2349.673021 Eh
Sum of electronic and thermal Energies -2349.662000 Eh
Sum of electronic and thermal Enthalpies -2349.661056 Eh
Sum of electronic and thermal Free Energies -2349.712547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -0.0071 0.3900 0.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7849 -110.7979 -100.9133 0.0084 -0.4010 -0.0749

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