GENERAL INFO

Title: /vacuum/complexes h2ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 F 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.872210592 Eh
Zero-point correction 0.025978 Eh
Thermal correction to Energy 0.034764 Eh
Thermal correction to Enthalpy 0.035708 Eh
Thermal correction to Gibbs Free Energy -0.008361 Eh
Sum of electronic and zero-point Energies -619.846233 Eh
Sum of electronic and thermal Energies -619.837446 Eh
Sum of electronic and thermal Enthalpies -619.836502 Eh
Sum of electronic and thermal Free Energies -619.880572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0028 -4.0553 4.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4429 -67.9028 -51.2975 0.0163 0.0009 -0.0081

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