GENERAL INFO

Title: 000252457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12F3NO2
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: -1158.38552565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5281 0.1188 -4.8513 6.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2754 -129.4331 -132.5714 -16.5709 2.3652 1.4251

JOB |

Energies

Energy Value Units
SCF Done: -1158.38552685 Eh
Zero-point correction 0.250486 Eh
Thermal correction to Energy 0.270300 Eh
Thermal correction to Enthalpy 0.271244 Eh
Thermal correction to Gibbs Free Energy 0.200019 Eh
Sum of electronic and zero-point Energies -1158.135041 Eh
Sum of electronic and thermal Energies -1158.115227 Eh
Sum of electronic and thermal Enthalpies -1158.114282 Eh
Sum of electronic and thermal Free Energies -1158.185508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6444 1.1406 4.6016 6.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2676 -131.0905 -130.5967 16.6658 -2.4945 -1.1054

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