GENERAL INFO

Title: /vacuum/complexes ofenoptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.749523860 Eh
Zero-point correction 0.081768 Eh
Thermal correction to Energy 0.094283 Eh
Thermal correction to Enthalpy 0.095227 Eh
Thermal correction to Gibbs Free Energy 0.040755 Eh
Sum of electronic and zero-point Energies -848.667756 Eh
Sum of electronic and thermal Energies -848.655241 Eh
Sum of electronic and thermal Enthalpies -848.654297 Eh
Sum of electronic and thermal Free Energies -848.708769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2221 0.0000 -0.0001 8.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2259 -88.7800 -98.3731 -0.0002 -0.0007 0.0175

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