GENERAL INFO

Title: /vacuum/complexes smenipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 F 9 Ni 1 P 3 S 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2532.21494820 Eh
Zero-point correction 0.067866 Eh
Thermal correction to Energy 0.088731 Eh
Thermal correction to Enthalpy 0.089675 Eh
Thermal correction to Gibbs Free Energy 0.012082 Eh
Sum of electronic and zero-point Energies -2532.147082 Eh
Sum of electronic and thermal Energies -2532.126217 Eh
Sum of electronic and thermal Enthalpies -2532.125273 Eh
Sum of electronic and thermal Free Energies -2532.202866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3723 0.0297 -2.4873 2.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6647 -143.2847 -143.9542 -0.3106 -1.2075 0.1147

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