GENERAL INFO

Title: 000297475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.413618459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5087 1.3667 -2.6254 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0473 -79.3728 -86.0349 -1.6357 5.3100 -0.6421

JOB |

Energies

Energy Value Units
SCF Done: -822.413620161 Eh
Zero-point correction 0.162627 Eh
Thermal correction to Energy 0.174485 Eh
Thermal correction to Enthalpy 0.175429 Eh
Thermal correction to Gibbs Free Energy 0.123997 Eh
Sum of electronic and zero-point Energies -822.250993 Eh
Sum of electronic and thermal Energies -822.239135 Eh
Sum of electronic and thermal Enthalpies -822.238191 Eh
Sum of electronic and thermal Free Energies -822.289623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4815 -1.4927 -2.5928 4.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0359 -79.4524 -85.8884 -1.7340 -4.8433 0.4425

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