GENERAL INFO

Title: /vacuum/complexes pf3zncl3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 3 P 1 Zn 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2249.00332747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.0084 -0.0120 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2834 -102.4792 -102.4738 -0.1024 0.1444 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2249.00332747 Eh
Zero-point correction 0.011424 Eh
Thermal correction to Energy 0.022229 Eh
Thermal correction to Enthalpy 0.023173 Eh
Thermal correction to Gibbs Free Energy -0.030430 Eh
Sum of electronic and zero-point Energies -2248.991903 Eh
Sum of electronic and thermal Energies -2248.981099 Eh
Sum of electronic and thermal Enthalpies -2248.980155 Eh
Sum of electronic and thermal Free Energies -2249.033758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 0.0084 -0.0120 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2834 -102.4791 -102.4738 -0.1024 0.1444 -0.0009

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