GENERAL INFO

Title: 000187606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 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: -1021.34044879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 2.8369 -0.9923 3.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2927 -125.6246 -136.3165 -4.8687 7.5534 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -1021.34045027 Eh
Zero-point correction 0.314363 Eh
Thermal correction to Energy 0.333505 Eh
Thermal correction to Enthalpy 0.334449 Eh
Thermal correction to Gibbs Free Energy 0.268470 Eh
Sum of electronic and zero-point Energies -1021.026087 Eh
Sum of electronic and thermal Energies -1021.006946 Eh
Sum of electronic and thermal Enthalpies -1021.006001 Eh
Sum of electronic and thermal Free Energies -1021.071980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -2.8561 0.9591 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4874 -125.0273 -136.3428 4.5647 -7.5223 -0.0646

Report data Creative Commons License
This HTML file Creative Commons License