GENERAL INFO

Title: /vacuum/complexes pf3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 3 P 1 Sn 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: -763.854359314 Eh
Zero-point correction 0.119013 Eh
Thermal correction to Energy 0.133301 Eh
Thermal correction to Enthalpy 0.134245 Eh
Thermal correction to Gibbs Free Energy 0.073168 Eh
Sum of electronic and zero-point Energies -763.735347 Eh
Sum of electronic and thermal Energies -763.721058 Eh
Sum of electronic and thermal Enthalpies -763.720114 Eh
Sum of electronic and thermal Free Energies -763.781191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2435 0.0026 -0.0026 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2707 -55.7745 -55.7859 0.0025 0.0068 0.0025

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