GENERAL INFO

Title: /vacuum/complexes fenilomeptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 F 5 O 1 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: -964.891609727 Eh
Zero-point correction 0.131577 Eh
Thermal correction to Energy 0.147239 Eh
Thermal correction to Enthalpy 0.148183 Eh
Thermal correction to Gibbs Free Energy 0.087117 Eh
Sum of electronic and zero-point Energies -964.760033 Eh
Sum of electronic and thermal Energies -964.744371 Eh
Sum of electronic and thermal Enthalpies -964.743426 Eh
Sum of electronic and thermal Free Energies -964.804493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1145 -0.7561 0.0001 11.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2789 -118.7323 -122.9081 -7.8044 -0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License