GENERAL INFO

Title: 000063836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 3 N 2 O 2
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: -1251.72371786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 1.1749 2.1754 2.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5267 -151.7218 -141.5345 17.0504 1.3484 0.2262

JOB |

Energies

Energy Value Units
SCF Done: -1251.72372298 Eh
Zero-point correction 0.270672 Eh
Thermal correction to Energy 0.292677 Eh
Thermal correction to Enthalpy 0.293621 Eh
Thermal correction to Gibbs Free Energy 0.215029 Eh
Sum of electronic and zero-point Energies -1251.453051 Eh
Sum of electronic and thermal Energies -1251.431046 Eh
Sum of electronic and thermal Enthalpies -1251.430102 Eh
Sum of electronic and thermal Free Energies -1251.508694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -1.1714 -2.1799 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7405 -150.4241 -141.5885 -17.8633 -0.9566 0.2337

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