GENERAL INFO

Title: 000283826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClF3NO
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: -1503.38639802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -1.4549 0.7666 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3457 -122.3017 -133.6456 9.7643 -5.3149 -8.1201

JOB |

Energies

Energy Value Units
SCF Done: -1503.38637156 Eh
Zero-point correction 0.210172 Eh
Thermal correction to Energy 0.227412 Eh
Thermal correction to Enthalpy 0.228356 Eh
Thermal correction to Gibbs Free Energy 0.163781 Eh
Sum of electronic and zero-point Energies -1503.176200 Eh
Sum of electronic and thermal Energies -1503.158960 Eh
Sum of electronic and thermal Enthalpies -1503.158015 Eh
Sum of electronic and thermal Free Energies -1503.222591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7827 -1.6117 -0.0049 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8066 -118.5559 -137.8749 -11.5641 0.0261 -0.0124

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