GENERAL INFO

Title: 000261396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClFN2O2
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: -1280.77411056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2831 1.7899 1.9087 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4323 -120.1266 -111.2686 13.0193 -4.6312 -1.8081

JOB |

Energies

Energy Value Units
SCF Done: -1280.77409071 Eh
Zero-point correction 0.178059 Eh
Thermal correction to Energy 0.192983 Eh
Thermal correction to Enthalpy 0.193927 Eh
Thermal correction to Gibbs Free Energy 0.134325 Eh
Sum of electronic and zero-point Energies -1280.596031 Eh
Sum of electronic and thermal Energies -1280.581107 Eh
Sum of electronic and thermal Enthalpies -1280.580163 Eh
Sum of electronic and thermal Free Energies -1280.639766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1719 -1.8846 -2.0037 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8363 -122.0012 -111.6295 -12.5758 4.6035 -2.3888

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