GENERAL INFO

Title: 000242841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClFN
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: -1076.46583309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -2.6693 0.1327 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9723 -90.8840 -98.7169 -0.4538 -1.4082 -0.0467

JOB |

Energies

Energy Value Units
SCF Done: -1076.46584688 Eh
Zero-point correction 0.177136 Eh
Thermal correction to Energy 0.189597 Eh
Thermal correction to Enthalpy 0.190542 Eh
Thermal correction to Gibbs Free Energy 0.137202 Eh
Sum of electronic and zero-point Energies -1076.288711 Eh
Sum of electronic and thermal Energies -1076.276250 Eh
Sum of electronic and thermal Enthalpies -1076.275305 Eh
Sum of electronic and thermal Free Energies -1076.328645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3384 -2.6452 -0.2105 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0219 -89.4628 -98.7159 0.9252 -1.4734 0.1189

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