GENERAL INFO

Title: /vacuum/complexes pf3hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 3 I 2 Hg 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -817.452997397 Eh
Zero-point correction 0.009569 Eh
Thermal correction to Energy 0.020950 Eh
Thermal correction to Enthalpy 0.021894 Eh
Thermal correction to Gibbs Free Energy -0.039924 Eh
Sum of electronic and zero-point Energies -817.443428 Eh
Sum of electronic and thermal Energies -817.432048 Eh
Sum of electronic and thermal Enthalpies -817.431103 Eh
Sum of electronic and thermal Free Energies -817.492922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3470 -0.0306 0.0000 1.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1192 -97.6557 -94.1307 -0.5362 0.0000 0.0000

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