GENERAL INFO

Title: 000181975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1 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: -865.591128620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 0.2948 0.0000 0.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5522 -55.0494 -60.2836 2.8895 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -865.591112126 Eh
Zero-point correction 0.084327 Eh
Thermal correction to Energy 0.092093 Eh
Thermal correction to Enthalpy 0.093038 Eh
Thermal correction to Gibbs Free Energy 0.051585 Eh
Sum of electronic and zero-point Energies -865.506785 Eh
Sum of electronic and thermal Energies -865.499019 Eh
Sum of electronic and thermal Enthalpies -865.498075 Eh
Sum of electronic and thermal Free Energies -865.539528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 0.2656 0.0000 0.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1548 -54.8192 -60.2833 2.5774 0.0003 0.0005

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