GENERAL INFO

Title: 000214916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14F3N3O2
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: -1230.85756662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9907 -0.5204 -1.5325 5.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7046 -117.0041 -140.3684 -11.0533 -11.3221 -0.1634

JOB |

Energies

Energy Value Units
SCF Done: -1230.85756385 Eh
Zero-point correction 0.277807 Eh
Thermal correction to Energy 0.298395 Eh
Thermal correction to Enthalpy 0.299339 Eh
Thermal correction to Gibbs Free Energy 0.226155 Eh
Sum of electronic and zero-point Energies -1230.579756 Eh
Sum of electronic and thermal Energies -1230.559169 Eh
Sum of electronic and thermal Enthalpies -1230.558224 Eh
Sum of electronic and thermal Free Energies -1230.631409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0248 0.7367 1.3176 5.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4872 -116.5091 -140.9271 10.7504 11.8151 -1.6751

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