GENERAL INFO

Title: 000075928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47680
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: -505.374952756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0425 -1.6268 0.0000 2.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0618 -53.5871 -52.3187 6.0740 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -505.374956913 Eh
Zero-point correction 0.085667 Eh
Thermal correction to Energy 0.093038 Eh
Thermal correction to Enthalpy 0.093982 Eh
Thermal correction to Gibbs Free Energy 0.053846 Eh
Sum of electronic and zero-point Energies -505.289289 Eh
Sum of electronic and thermal Energies -505.281919 Eh
Sum of electronic and thermal Enthalpies -505.280975 Eh
Sum of electronic and thermal Free Energies -505.321111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3281 1.1822 0.0000 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9740 -55.7120 -52.3191 -4.0628 -0.0001 0.0001

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