GENERAL INFO

Title: 000186284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1018.95695769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -0.2001 1.2430 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1988 -124.9010 -135.1337 -4.4452 6.8646 -4.4796

JOB |

Energies

Energy Value Units
SCF Done: -1018.95704661 Eh
Zero-point correction 0.271789 Eh
Thermal correction to Energy 0.288539 Eh
Thermal correction to Enthalpy 0.289483 Eh
Thermal correction to Gibbs Free Energy 0.228282 Eh
Sum of electronic and zero-point Energies -1018.685258 Eh
Sum of electronic and thermal Energies -1018.668508 Eh
Sum of electronic and thermal Enthalpies -1018.667564 Eh
Sum of electronic and thermal Free Energies -1018.728764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4919 -0.1707 -1.2717 1.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1402 -125.7352 -135.3346 3.7249 6.3091 4.3565

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