GENERAL INFO

Title: 000188066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118091
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: -1021.32839293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1049 0.8658 1.4792 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7521 -131.1194 -136.2203 10.9208 -0.0183 -2.6597

JOB |

Energies

Energy Value Units
SCF Done: -1021.32839070 Eh
Zero-point correction 0.312436 Eh
Thermal correction to Energy 0.331951 Eh
Thermal correction to Enthalpy 0.332896 Eh
Thermal correction to Gibbs Free Energy 0.266505 Eh
Sum of electronic and zero-point Energies -1021.015955 Eh
Sum of electronic and thermal Energies -1020.996439 Eh
Sum of electronic and thermal Enthalpies -1020.995495 Eh
Sum of electronic and thermal Free Energies -1021.061885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1085 -0.8537 -1.4785 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6503 -131.0443 -136.3179 -10.7658 -0.2273 -2.4924

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