GENERAL INFO

Title: 000293420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6F6O2
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: -980.759286347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3442 2.2447 -2.9880 5.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5365 -80.1204 -83.0761 4.3277 -5.6622 -2.4357

JOB |

Energies

Energy Value Units
SCF Done: -980.759255106 Eh
Zero-point correction 0.120859 Eh
Thermal correction to Energy 0.135264 Eh
Thermal correction to Enthalpy 0.136208 Eh
Thermal correction to Gibbs Free Energy 0.078657 Eh
Sum of electronic and zero-point Energies -980.638396 Eh
Sum of electronic and thermal Energies -980.623992 Eh
Sum of electronic and thermal Enthalpies -980.623047 Eh
Sum of electronic and thermal Free Energies -980.680598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3632 -1.6710 3.3178 5.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6910 -81.3205 -82.4290 -3.1305 6.4816 -2.3617

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