GENERAL INFO

Title: 000238296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClF2O
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: -1042.05349081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6375 1.5606 0.3112 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8368 -74.0902 -77.4299 2.2248 0.8531 0.9395

JOB |

Energies

Energy Value Units
SCF Done: -1042.05343059 Eh
Zero-point correction 0.109661 Eh
Thermal correction to Energy 0.120221 Eh
Thermal correction to Enthalpy 0.121165 Eh
Thermal correction to Gibbs Free Energy 0.072043 Eh
Sum of electronic and zero-point Energies -1041.943770 Eh
Sum of electronic and thermal Energies -1041.933210 Eh
Sum of electronic and thermal Enthalpies -1041.932265 Eh
Sum of electronic and thermal Free Energies -1041.981387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4965 -1.9491 -0.1518 4.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4224 -74.6560 -77.7076 -1.9641 -0.1884 -0.3194

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