GENERAL INFO

Title: 000181876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 3 O 2
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: -1067.42213558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 4.3548 -3.3278 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8722 -119.4648 -111.5078 -9.6170 -4.6344 2.8355

JOB |

Energies

Energy Value Units
SCF Done: -1067.42206880 Eh
Zero-point correction 0.271231 Eh
Thermal correction to Energy 0.290103 Eh
Thermal correction to Enthalpy 0.291047 Eh
Thermal correction to Gibbs Free Energy 0.223330 Eh
Sum of electronic and zero-point Energies -1067.150838 Eh
Sum of electronic and thermal Energies -1067.131966 Eh
Sum of electronic and thermal Enthalpies -1067.131022 Eh
Sum of electronic and thermal Free Energies -1067.198739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 3.9447 3.8429 5.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6166 -117.3882 -111.6167 8.4064 -1.5216 -4.4933

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