GENERAL INFO

Title: /vacuum/complexes pme3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 9 Ni 1 P 4
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: -2555.15154006 Eh
Zero-point correction 0.145587 Eh
Thermal correction to Energy 0.169074 Eh
Thermal correction to Enthalpy 0.170019 Eh
Thermal correction to Gibbs Free Energy 0.089612 Eh
Sum of electronic and zero-point Energies -2555.005953 Eh
Sum of electronic and thermal Energies -2554.982466 Eh
Sum of electronic and thermal Enthalpies -2554.981521 Eh
Sum of electronic and thermal Free Energies -2555.061928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 -0.3955 5.4551 5.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8009 -141.4879 -123.7515 0.1157 -1.0842 -1.2212

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