GENERAL INFO

Title: /vacuum/complexes sime3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 9 Ni 1 P 3 Si 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: -2503.37446987 Eh
Zero-point correction 0.140588 Eh
Thermal correction to Energy 0.164757 Eh
Thermal correction to Enthalpy 0.165701 Eh
Thermal correction to Gibbs Free Energy 0.083935 Eh
Sum of electronic and zero-point Energies -2503.233882 Eh
Sum of electronic and thermal Energies -2503.209713 Eh
Sum of electronic and thermal Enthalpies -2503.208769 Eh
Sum of electronic and thermal Free Energies -2503.290535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0041 0.4233 0.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0992 -161.0548 -157.1054 -0.0175 -0.0102 0.0308

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