GENERAL INFO

Title: 000187158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 1 O 1
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: -944.991736553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0378 1.3191 -1.2627 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7858 -103.8682 -133.2618 8.4116 1.5922 -5.5486

JOB |

Energies

Energy Value Units
SCF Done: -944.991739665 Eh
Zero-point correction 0.288546 Eh
Thermal correction to Energy 0.306023 Eh
Thermal correction to Enthalpy 0.306967 Eh
Thermal correction to Gibbs Free Energy 0.244053 Eh
Sum of electronic and zero-point Energies -944.703194 Eh
Sum of electronic and thermal Energies -944.685717 Eh
Sum of electronic and thermal Enthalpies -944.684773 Eh
Sum of electronic and thermal Free Energies -944.747687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0284 1.2976 1.2998 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8715 -103.9982 -133.1312 -8.4788 1.6867 5.6235

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