GENERAL INFO

Title: 000299598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187920
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: -980.743943425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2253 -0.7159 2.0381 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1429 -84.6937 -77.0084 -4.2615 3.6085 -1.0075

JOB |

Energies

Energy Value Units
SCF Done: -980.743970217 Eh
Zero-point correction 0.123994 Eh
Thermal correction to Energy 0.137475 Eh
Thermal correction to Enthalpy 0.138419 Eh
Thermal correction to Gibbs Free Energy 0.083544 Eh
Sum of electronic and zero-point Energies -980.619976 Eh
Sum of electronic and thermal Energies -980.606496 Eh
Sum of electronic and thermal Enthalpies -980.605551 Eh
Sum of electronic and thermal Free Energies -980.660426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1330 1.2856 1.9461 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9476 -83.4512 -77.2685 -5.3292 -3.2682 1.5523

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