GENERAL INFO

Title: 000292783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClF3NO
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: -1466.47039771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 3.9568 -0.1156 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5477 -120.8477 -128.3884 -25.1299 7.4797 -4.1082

JOB |

Energies

Energy Value Units
SCF Done: -1466.47036213 Eh
Zero-point correction 0.223721 Eh
Thermal correction to Energy 0.242871 Eh
Thermal correction to Enthalpy 0.243815 Eh
Thermal correction to Gibbs Free Energy 0.173700 Eh
Sum of electronic and zero-point Energies -1466.246641 Eh
Sum of electronic and thermal Energies -1466.227491 Eh
Sum of electronic and thermal Enthalpies -1466.226547 Eh
Sum of electronic and thermal Free Energies -1466.296662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6968 -3.8121 -1.1023 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7371 -116.1472 -130.6480 26.8181 1.3782 -3.2030

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