GENERAL INFO

Title: 000125480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 13 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: -2103.00770314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1667 -1.8394 -1.4997 3.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6960 -191.6866 -187.2376 -13.4516 7.7279 2.9439

JOB |

Energies

Energy Value Units
SCF Done: -2103.00770623 Eh
Zero-point correction 0.303839 Eh
Thermal correction to Energy 0.336587 Eh
Thermal correction to Enthalpy 0.337531 Eh
Thermal correction to Gibbs Free Energy 0.235947 Eh
Sum of electronic and zero-point Energies -2102.703867 Eh
Sum of electronic and thermal Energies -2102.671119 Eh
Sum of electronic and thermal Enthalpies -2102.670175 Eh
Sum of electronic and thermal Free Energies -2102.771759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1754 -1.9020 1.4002 3.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4744 -191.5514 -187.7861 13.1925 8.0312 -3.4719

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