GENERAL INFO

Title: /vacuum/complexes optf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 5 O 1 Pt 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -693.591076091 Eh
Zero-point correction 0.009819 Eh
Thermal correction to Energy 0.019651 Eh
Thermal correction to Enthalpy 0.020596 Eh
Thermal correction to Gibbs Free Energy -0.026515 Eh
Sum of electronic and zero-point Energies -693.581257 Eh
Sum of electronic and thermal Energies -693.571425 Eh
Sum of electronic and thermal Enthalpies -693.570481 Eh
Sum of electronic and thermal Free Energies -693.617591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5920 -0.1163 1.6742 1.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1533 -95.7265 -98.1326 -0.3950 5.1770 0.2505

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