GENERAL INFO

Title: phf2-zrcl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: HCl5F2PZr
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: -2890.21854274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 0.0005 0.7344 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5021 -136.3879 -132.8330 0.0040 2.8528 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2890.21854274 Eh
Zero-point correction 0.021632 Eh
Thermal correction to Energy 0.036285 Eh
Thermal correction to Enthalpy 0.037230 Eh
Thermal correction to Gibbs Free Energy -0.024088 Eh
Sum of electronic and zero-point Energies -2890.196911 Eh
Sum of electronic and thermal Energies -2890.182257 Eh
Sum of electronic and thermal Enthalpies -2890.181313 Eh
Sum of electronic and thermal Free Energies -2890.242631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 0.0005 0.7344 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5021 -136.3879 -132.8330 0.0040 2.8528 0.0002

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