GENERAL INFO

Title: sm15dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H8F3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -837.250491024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5993 -13.5269 -0.4757 13.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6173 -27.8800 -82.5126 7.6921 0.8652 -3.6645

JOB |

Energies

Energy Value Units
SCF Done: -837.250491024 Eh
Zero-point correction 0.180134 Eh
Thermal correction to Energy 0.193885 Eh
Thermal correction to Enthalpy 0.194829 Eh
Thermal correction to Gibbs Free Energy 0.137570 Eh
Sum of electronic and zero-point Energies -837.070357 Eh
Sum of electronic and thermal Energies -837.056606 Eh
Sum of electronic and thermal Enthalpies -837.055662 Eh
Sum of electronic and thermal Free Energies -837.112921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5993 -13.5269 -0.4757 13.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6173 -27.8800 -82.5126 7.6921 0.8652 -3.6645

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