GENERAL INFO

Title: 000065587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -1063.84763905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4010 -0.0001 -0.3645 7.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2272 -132.6407 -109.8708 -0.0693 -13.7462 0.1068

JOB |

Energies

Energy Value Units
SCF Done: -1063.84763665 Eh
Zero-point correction 0.206138 Eh
Thermal correction to Energy 0.221411 Eh
Thermal correction to Enthalpy 0.222355 Eh
Thermal correction to Gibbs Free Energy 0.162217 Eh
Sum of electronic and zero-point Energies -1063.641499 Eh
Sum of electronic and thermal Energies -1063.626226 Eh
Sum of electronic and thermal Enthalpies -1063.625282 Eh
Sum of electronic and thermal Free Energies -1063.685420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4026 -0.0015 -0.3294 7.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0561 -132.6412 -110.0228 0.0074 13.5757 0.0208

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