GENERAL INFO

Title: 000264393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15FO
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: -944.977992024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3459 0.5726 -2.5873 3.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9906 -112.6217 -122.2874 -13.9042 -5.4847 -2.3278

JOB |

Energies

Energy Value Units
SCF Done: -944.977947877 Eh
Zero-point correction 0.286669 Eh
Thermal correction to Energy 0.304681 Eh
Thermal correction to Enthalpy 0.305625 Eh
Thermal correction to Gibbs Free Energy 0.237611 Eh
Sum of electronic and zero-point Energies -944.691279 Eh
Sum of electronic and thermal Energies -944.673267 Eh
Sum of electronic and thermal Enthalpies -944.672323 Eh
Sum of electronic and thermal Free Energies -944.740337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4363 1.3803 -2.1638 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0997 -112.4221 -124.4747 12.3387 6.8392 -6.7641

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