GENERAL INFO

Title: /vacuum/complexes pf3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cu 1 F 3 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -931.212104629 Eh
Zero-point correction 0.017674 Eh
Thermal correction to Energy 0.026274 Eh
Thermal correction to Enthalpy 0.027219 Eh
Thermal correction to Gibbs Free Energy -0.017923 Eh
Sum of electronic and zero-point Energies -931.194430 Eh
Sum of electronic and thermal Energies -931.185830 Eh
Sum of electronic and thermal Enthalpies -931.184886 Eh
Sum of electronic and thermal Free Energies -931.230027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2463 0.0000 0.0115 7.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3349 -51.3736 -51.3743 0.0000 0.0282 0.0000

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