GENERAL INFO

Title: 000271454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17F3O
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: -1183.72957828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 1.1776 3.6175 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5667 -133.5183 -140.2345 -0.1168 10.4477 0.0936

JOB |

Energies

Energy Value Units
SCF Done: -1183.72953141 Eh
Zero-point correction 0.320355 Eh
Thermal correction to Energy 0.341769 Eh
Thermal correction to Enthalpy 0.342714 Eh
Thermal correction to Gibbs Free Energy 0.267383 Eh
Sum of electronic and zero-point Energies -1183.409176 Eh
Sum of electronic and thermal Energies -1183.387762 Eh
Sum of electronic and thermal Enthalpies -1183.386818 Eh
Sum of electronic and thermal Free Energies -1183.462148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6780 1.2902 2.9458 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6165 -133.4459 -135.1257 -0.5782 7.1593 0.4077

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