GENERAL INFO

Title: 000295236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClF3NO
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: -1427.27361604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3077 -4.4586 -0.1085 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5112 -120.7210 -125.4695 -11.0085 -0.4881 -3.3289

JOB |

Energies

Energy Value Units
SCF Done: -1427.27362745 Eh
Zero-point correction 0.198400 Eh
Thermal correction to Energy 0.215686 Eh
Thermal correction to Enthalpy 0.216631 Eh
Thermal correction to Gibbs Free Energy 0.150227 Eh
Sum of electronic and zero-point Energies -1427.075227 Eh
Sum of electronic and thermal Energies -1427.057941 Eh
Sum of electronic and thermal Enthalpies -1427.056997 Eh
Sum of electronic and thermal Free Energies -1427.123400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4723 4.2893 -0.2173 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0930 -121.0559 -125.6779 -11.6209 1.1922 3.0772

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