GENERAL INFO

Title: 000210145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 F 6 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: -1348.67246645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8858 3.5755 0.1689 6.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2699 -159.8143 -140.9994 7.6332 0.1925 -1.0793

JOB |

Energies

Energy Value Units
SCF Done: -1348.67241692 Eh
Zero-point correction 0.325670 Eh
Thermal correction to Energy 0.350245 Eh
Thermal correction to Enthalpy 0.351189 Eh
Thermal correction to Gibbs Free Energy 0.268174 Eh
Sum of electronic and zero-point Energies -1348.346747 Eh
Sum of electronic and thermal Energies -1348.322172 Eh
Sum of electronic and thermal Enthalpies -1348.321228 Eh
Sum of electronic and thermal Free Energies -1348.404243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9967 -3.3838 0.2038 6.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9868 -160.3834 -140.9433 -6.8511 0.3910 0.4200

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