GENERAL INFO

Title: 000041537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 2 O 3
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: -1197.94174360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5109 -2.1633 -1.9436 3.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8130 -139.6435 -140.4986 6.5868 6.5696 4.9612

JOB |

Energies

Energy Value Units
SCF Done: -1197.94162262 Eh
Zero-point correction 0.349544 Eh
Thermal correction to Energy 0.373249 Eh
Thermal correction to Enthalpy 0.374193 Eh
Thermal correction to Gibbs Free Energy 0.291624 Eh
Sum of electronic and zero-point Energies -1197.592079 Eh
Sum of electronic and thermal Energies -1197.568374 Eh
Sum of electronic and thermal Enthalpies -1197.567430 Eh
Sum of electronic and thermal Free Energies -1197.649999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6258 1.5816 2.3167 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0809 -141.7519 -136.8712 -4.0315 -6.3216 5.2146

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