GENERAL INFO

Title: 000214917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3N3O2
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: -1191.60834332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4909 -0.0476 1.1072 4.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9951 -112.1243 -135.0283 -16.7891 6.6119 10.4460

JOB |

Energies

Energy Value Units
SCF Done: -1191.60834176 Eh
Zero-point correction 0.249983 Eh
Thermal correction to Energy 0.268925 Eh
Thermal correction to Enthalpy 0.269869 Eh
Thermal correction to Gibbs Free Energy 0.201004 Eh
Sum of electronic and zero-point Energies -1191.358359 Eh
Sum of electronic and thermal Energies -1191.339417 Eh
Sum of electronic and thermal Enthalpies -1191.338472 Eh
Sum of electronic and thermal Free Energies -1191.407338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4206 0.0056 -1.3611 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8071 -108.1347 -136.8650 14.2365 -8.7179 4.4536

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