GENERAL INFO

Title: /vacuum/complexes cchptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 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: -695.434738314 Eh
Zero-point correction 0.027664 Eh
Thermal correction to Energy 0.038006 Eh
Thermal correction to Enthalpy 0.038950 Eh
Thermal correction to Gibbs Free Energy -0.008312 Eh
Sum of electronic and zero-point Energies -695.407075 Eh
Sum of electronic and thermal Energies -695.396732 Eh
Sum of electronic and thermal Enthalpies -695.395788 Eh
Sum of electronic and thermal Free Energies -695.443050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7483 -0.0004 -0.0001 1.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7613 -84.8043 -84.8040 -0.0029 -0.0010 0.0000

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