GENERAL INFO

Title: ZrH4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mason, Alex
Formula: H4Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -48.8824082438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5820 -30.5815 -30.5799 -0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -48.8824082438 Eh
Zero-point correction 0.022194 Eh
Thermal correction to Energy 0.025892 Eh
Thermal correction to Enthalpy 0.026836 Eh
Thermal correction to Gibbs Free Energy -0.001740 Eh
Sum of electronic and zero-point Energies -48.860214 Eh
Sum of electronic and thermal Energies -48.856516 Eh
Sum of electronic and thermal Enthalpies -48.855572 Eh
Sum of electronic and thermal Free Energies -48.884149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5820 -30.5815 -30.5799 -0.0000 0.0000 -0.0001

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