GENERAL INFO

Title: 000134258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 3 N 3
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: -1079.41025401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1922 3.3616 0.5392 6.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1798 -119.6276 -131.1281 -11.6059 -2.5625 -2.9921

JOB |

Energies

Energy Value Units
SCF Done: -1079.41024921 Eh
Zero-point correction 0.247777 Eh
Thermal correction to Energy 0.266231 Eh
Thermal correction to Enthalpy 0.267175 Eh
Thermal correction to Gibbs Free Energy 0.198450 Eh
Sum of electronic and zero-point Energies -1079.162472 Eh
Sum of electronic and thermal Energies -1079.144018 Eh
Sum of electronic and thermal Enthalpies -1079.143074 Eh
Sum of electronic and thermal Free Energies -1079.211799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2724 3.2148 -0.6457 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2928 -118.3429 -131.3284 10.8401 -3.1205 2.4020

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