GENERAL INFO

Title: /vacuum/complexes pf3cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 F 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.261512575 Eh
Zero-point correction 0.044917 Eh
Thermal correction to Energy 0.053655 Eh
Thermal correction to Enthalpy 0.054599 Eh
Thermal correction to Gibbs Free Energy 0.008821 Eh
Sum of electronic and zero-point Energies -878.216596 Eh
Sum of electronic and thermal Energies -878.207858 Eh
Sum of electronic and thermal Enthalpies -878.206914 Eh
Sum of electronic and thermal Free Energies -878.252692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0955 -0.0046 0.0024 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4768 -48.9413 -48.9416 0.0031 -0.0039 -0.0002

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