GENERAL INFO

Title: /vacuum/complexes pf3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 F 3 In 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1563.06274197 Eh
Zero-point correction 0.012196 Eh
Thermal correction to Energy 0.021299 Eh
Thermal correction to Enthalpy 0.022244 Eh
Thermal correction to Gibbs Free Energy -0.026233 Eh
Sum of electronic and zero-point Energies -1563.050546 Eh
Sum of electronic and thermal Energies -1563.041442 Eh
Sum of electronic and thermal Enthalpies -1563.040498 Eh
Sum of electronic and thermal Free Energies -1563.088975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 0.4520 0.0000 0.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4014 -51.8603 -63.0150 1.1136 0.0000 0.0000

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