GENERAL INFO

Title: /vacuum/complexes fenilclptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 F 5 Pt 1
Calculation type: Single point TS
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: -1309.97161699 Eh
Zero-point correction 0.089619 Eh
Thermal correction to Energy 0.103903 Eh
Thermal correction to Enthalpy 0.104847 Eh
Thermal correction to Gibbs Free Energy 0.046802 Eh
Sum of electronic and zero-point Energies -1309.881998 Eh
Sum of electronic and thermal Energies -1309.867714 Eh
Sum of electronic and thermal Enthalpies -1309.866770 Eh
Sum of electronic and thermal Free Energies -1309.924815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2693 0.0000 0.0000 8.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3168 -116.5700 -122.5793 0.0000 0.0000 0.0006

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