GENERAL INFO

Title: 000223302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16F2O
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: -1045.31385197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.5295 0.5539 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6090 -121.8291 -136.8688 -0.0029 -0.0030 -3.4119

JOB |

Energies

Energy Value Units
SCF Done: -1045.31385009 Eh
Zero-point correction 0.300922 Eh
Thermal correction to Energy 0.320283 Eh
Thermal correction to Enthalpy 0.321227 Eh
Thermal correction to Gibbs Free Energy 0.250640 Eh
Sum of electronic and zero-point Energies -1045.012928 Eh
Sum of electronic and thermal Energies -1044.993567 Eh
Sum of electronic and thermal Enthalpies -1044.992623 Eh
Sum of electronic and thermal Free Energies -1045.063210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -2.5704 0.3141 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6051 -122.4765 -136.0121 -0.0152 -0.0239 4.3882

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