GENERAL INFO

Title: 000295105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185725
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: -1427.27271489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0341 -0.0991 -1.6297 3.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4992 -123.2098 -126.9793 -12.4778 2.8108 1.4705

JOB |

Energies

Energy Value Units
SCF Done: -1427.27269940 Eh
Zero-point correction 0.198205 Eh
Thermal correction to Energy 0.214654 Eh
Thermal correction to Enthalpy 0.215598 Eh
Thermal correction to Gibbs Free Energy 0.151855 Eh
Sum of electronic and zero-point Energies -1427.074495 Eh
Sum of electronic and thermal Energies -1427.058046 Eh
Sum of electronic and thermal Enthalpies -1427.057101 Eh
Sum of electronic and thermal Free Energies -1427.120845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0836 -1.4246 0.5750 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7553 -126.7803 -125.3774 7.8572 7.9866 -0.7270

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