GENERAL INFO

Title: 000282609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClF3N
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: -1352.08862271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 -2.9587 0.7941 5.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2740 -112.0922 -119.1235 -12.3596 -4.7017 -1.0867

JOB |

Energies

Energy Value Units
SCF Done: -1352.08863448 Eh
Zero-point correction 0.192539 Eh
Thermal correction to Energy 0.208982 Eh
Thermal correction to Enthalpy 0.209926 Eh
Thermal correction to Gibbs Free Energy 0.144191 Eh
Sum of electronic and zero-point Energies -1351.896095 Eh
Sum of electronic and thermal Energies -1351.879653 Eh
Sum of electronic and thermal Enthalpies -1351.878709 Eh
Sum of electronic and thermal Free Energies -1351.944443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9084 3.1613 -0.6140 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5363 -111.1813 -119.3966 -8.0539 9.3031 -1.2657

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