GENERAL INFO

Title: 000186409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110442
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: -1021.34037290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3983 1.8920 -0.9403 4.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7655 -127.7014 -136.1093 -2.8805 3.5826 0.6337

JOB |

Energies

Energy Value Units
SCF Done: -1021.34036509 Eh
Zero-point correction 0.314307 Eh
Thermal correction to Energy 0.333477 Eh
Thermal correction to Enthalpy 0.334421 Eh
Thermal correction to Gibbs Free Energy 0.268256 Eh
Sum of electronic and zero-point Energies -1021.026058 Eh
Sum of electronic and thermal Energies -1021.006888 Eh
Sum of electronic and thermal Enthalpies -1021.005944 Eh
Sum of electronic and thermal Free Energies -1021.072109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4076 -1.8369 -1.0054 4.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1896 -127.4115 -136.2942 -2.3401 -3.6774 -0.8101

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