GENERAL INFO

Title: phf2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: HCl2F2InP
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: -1463.78227839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 -2.5244 -0.7232 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6651 -55.4294 -55.0592 -7.3666 -1.4854 1.0552

JOB |

Energies

Energy Value Units
SCF Done: -1463.78227839 Eh
Zero-point correction 0.018605 Eh
Thermal correction to Energy 0.027759 Eh
Thermal correction to Enthalpy 0.028703 Eh
Thermal correction to Gibbs Free Energy -0.020822 Eh
Sum of electronic and zero-point Energies -1463.763673 Eh
Sum of electronic and thermal Energies -1463.754520 Eh
Sum of electronic and thermal Enthalpies -1463.753576 Eh
Sum of electronic and thermal Free Energies -1463.803101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5808 -2.5244 -0.7232 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6651 -55.4294 -55.0592 -7.3666 -1.4854 1.0552

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