GENERAL INFO

Title: 000186408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110441
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: -1021.34022187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2211 0.7282 -0.2079 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4495 -136.4930 -138.1131 1.4020 1.0422 5.2937

JOB |

Energies

Energy Value Units
SCF Done: -1021.34026913 Eh
Zero-point correction 0.314332 Eh
Thermal correction to Energy 0.333516 Eh
Thermal correction to Enthalpy 0.334460 Eh
Thermal correction to Gibbs Free Energy 0.268310 Eh
Sum of electronic and zero-point Energies -1021.025937 Eh
Sum of electronic and thermal Energies -1021.006753 Eh
Sum of electronic and thermal Enthalpies -1021.005809 Eh
Sum of electronic and thermal Free Energies -1021.071959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2253 -0.6887 0.2715 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0885 -136.8894 -137.7577 -1.5434 -0.9244 5.2990

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