GENERAL INFO

Title: 000262901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3FO
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: -1862.84170220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2788 0.1521 -1.5624 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9164 -91.6534 -94.3761 -2.8341 -3.7082 -4.8670

JOB |

Energies

Energy Value Units
SCF Done: -1862.84165007 Eh
Zero-point correction 0.120955 Eh
Thermal correction to Energy 0.133673 Eh
Thermal correction to Enthalpy 0.134618 Eh
Thermal correction to Gibbs Free Energy 0.080484 Eh
Sum of electronic and zero-point Energies -1862.720695 Eh
Sum of electronic and thermal Energies -1862.707977 Eh
Sum of electronic and thermal Enthalpies -1862.707032 Eh
Sum of electronic and thermal Free Energies -1862.761166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2566 0.2714 -1.5641 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8140 -90.6617 -94.6763 -2.5107 -3.1044 -4.2788

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