GENERAL INFO

Title: /vacuum/complexes heZrCl5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 He 1 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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2351.40577973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -0.0192 -1.8641 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3517 -112.7044 -95.7824 0.0035 0.1485 0.0512

JOB |

Energies

Energy Value Units
SCF Done: -2351.40577973 Eh
Zero-point correction 0.005730 Eh
Thermal correction to Energy 0.017174 Eh
Thermal correction to Enthalpy 0.018118 Eh
Thermal correction to Gibbs Free Energy -0.037297 Eh
Sum of electronic and zero-point Energies -2351.400050 Eh
Sum of electronic and thermal Energies -2351.388606 Eh
Sum of electronic and thermal Enthalpies -2351.387662 Eh
Sum of electronic and thermal Free Energies -2351.443077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -0.0192 -1.8641 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3517 -112.7044 -95.7824 0.0035 0.1485 0.0512

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