GENERAL INFO

Title: /vacuum/complexes pf3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 F 3 P 1 Ru 1 S 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: -2331.19348337 Eh
Zero-point correction 0.049864 Eh
Thermal correction to Energy 0.064352 Eh
Thermal correction to Enthalpy 0.065297 Eh
Thermal correction to Gibbs Free Energy 0.004587 Eh
Sum of electronic and zero-point Energies -2331.143620 Eh
Sum of electronic and thermal Energies -2331.129131 Eh
Sum of electronic and thermal Enthalpies -2331.128187 Eh
Sum of electronic and thermal Free Energies -2331.188896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -0.8513 0.0094 0.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6096 -102.8497 -104.8672 3.1601 0.0539 -0.0099

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