GENERAL INFO

Title: /vacuum/complexes chch2ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.682258448 Eh
Zero-point correction 0.050805 Eh
Thermal correction to Energy 0.061574 Eh
Thermal correction to Enthalpy 0.062518 Eh
Thermal correction to Gibbs Free Energy 0.013654 Eh
Sum of electronic and zero-point Energies -696.631453 Eh
Sum of electronic and thermal Energies -696.620685 Eh
Sum of electronic and thermal Enthalpies -696.619741 Eh
Sum of electronic and thermal Free Energies -696.668604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 1.3694 0.0023 3.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3068 -84.1852 -87.6906 0.5765 0.0021 0.0052

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