GENERAL INFO

Title: /vacuum/complexes bpinptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 F 5 O 2 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: -872.709188801 Eh
Zero-point correction 0.078651 Eh
Thermal correction to Energy 0.091928 Eh
Thermal correction to Enthalpy 0.092872 Eh
Thermal correction to Gibbs Free Energy 0.036173 Eh
Sum of electronic and zero-point Energies -872.630537 Eh
Sum of electronic and thermal Energies -872.617261 Eh
Sum of electronic and thermal Enthalpies -872.616317 Eh
Sum of electronic and thermal Free Energies -872.673016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8637 0.0000 -0.0001 10.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4092 -106.8083 -101.2371 0.0001 0.0001 0.6298

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