GENERAL INFO

Title: 000265470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClFNO
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: -1037.46541194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7823 2.6299 -0.3616 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0748 -85.8129 -83.1259 13.2774 0.0583 0.9988

JOB |

Energies

Energy Value Units
SCF Done: -1037.46540912 Eh
Zero-point correction 0.163902 Eh
Thermal correction to Energy 0.176173 Eh
Thermal correction to Enthalpy 0.177117 Eh
Thermal correction to Gibbs Free Energy 0.122732 Eh
Sum of electronic and zero-point Energies -1037.301507 Eh
Sum of electronic and thermal Energies -1037.289236 Eh
Sum of electronic and thermal Enthalpies -1037.288292 Eh
Sum of electronic and thermal Free Energies -1037.342677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0422 2.4259 -0.4094 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7221 -83.4481 -83.2483 14.8002 -0.7891 1.1269

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