GENERAL INFO

Title: 000123135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 N 1 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: -1007.14828437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7345 -0.7495 -0.3179 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1574 -115.3769 -115.0776 18.7934 -3.5700 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -1007.14826175 Eh
Zero-point correction 0.235241 Eh
Thermal correction to Energy 0.252926 Eh
Thermal correction to Enthalpy 0.253870 Eh
Thermal correction to Gibbs Free Energy 0.187108 Eh
Sum of electronic and zero-point Energies -1006.913021 Eh
Sum of electronic and thermal Energies -1006.895336 Eh
Sum of electronic and thermal Enthalpies -1006.894392 Eh
Sum of electronic and thermal Free Energies -1006.961154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7299 -0.7803 0.2929 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3686 -110.6014 -118.4432 -17.2630 6.4390 2.5761

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