GENERAL INFO

Title: 000250621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7ClF3NO2
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: -1539.27525605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2915 5.3868 0.0540 7.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9336 -137.8019 -133.9369 -1.0262 0.0032 -0.0439

JOB |

Energies

Energy Value Units
SCF Done: -1539.27528239 Eh
Zero-point correction 0.186222 Eh
Thermal correction to Energy 0.204261 Eh
Thermal correction to Enthalpy 0.205206 Eh
Thermal correction to Gibbs Free Energy 0.137709 Eh
Sum of electronic and zero-point Energies -1539.089061 Eh
Sum of electronic and thermal Energies -1539.071021 Eh
Sum of electronic and thermal Enthalpies -1539.070077 Eh
Sum of electronic and thermal Free Energies -1539.137573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1406 5.5312 -0.0028 7.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4884 -139.6852 -133.9368 -0.3876 -0.0096 0.0020

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