GENERAL INFO

Title: 000118659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 6 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: -1324.46261053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8065 0.4397 0.8306 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8531 -131.6105 -131.4335 -4.5198 -0.0490 -2.4614

JOB |

Energies

Energy Value Units
SCF Done: -1324.46259431 Eh
Zero-point correction 0.197344 Eh
Thermal correction to Energy 0.217206 Eh
Thermal correction to Enthalpy 0.218150 Eh
Thermal correction to Gibbs Free Energy 0.144482 Eh
Sum of electronic and zero-point Energies -1324.265250 Eh
Sum of electronic and thermal Energies -1324.245388 Eh
Sum of electronic and thermal Enthalpies -1324.244444 Eh
Sum of electronic and thermal Free Energies -1324.318113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 -0.8765 -0.4211 1.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0207 -133.6992 -129.3750 2.5168 -3.7361 -0.6991

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