GENERAL INFO

Title: 000037599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 3 N 3 O 1
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: -1233.05871170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0518 -0.6409 -0.6853 6.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0488 -138.8345 -139.3825 -20.0464 2.3359 -0.6521

JOB |

Energies

Energy Value Units
SCF Done: -1233.05868185 Eh
Zero-point correction 0.307198 Eh
Thermal correction to Energy 0.329597 Eh
Thermal correction to Enthalpy 0.330541 Eh
Thermal correction to Gibbs Free Energy 0.253132 Eh
Sum of electronic and zero-point Energies -1232.751484 Eh
Sum of electronic and thermal Energies -1232.729085 Eh
Sum of electronic and thermal Enthalpies -1232.728141 Eh
Sum of electronic and thermal Free Energies -1232.805550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0259 -0.9633 0.5167 6.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1782 -136.7773 -139.2127 19.3733 1.6304 1.3114

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