GENERAL INFO

Title: 000094952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 2 O 1
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: -505.373703801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1448 1.2403 0.0001 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7217 -47.2319 -52.2519 3.2814 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -505.373705759 Eh
Zero-point correction 0.085708 Eh
Thermal correction to Energy 0.093054 Eh
Thermal correction to Enthalpy 0.093998 Eh
Thermal correction to Gibbs Free Energy 0.053954 Eh
Sum of electronic and zero-point Energies -505.287998 Eh
Sum of electronic and thermal Energies -505.280652 Eh
Sum of electronic and thermal Enthalpies -505.279708 Eh
Sum of electronic and thermal Free Energies -505.319752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1320 1.2520 0.0001 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7344 -47.2583 -52.2519 3.3628 -0.0001 0.0000

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