GENERAL INFO

Title: 000299462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15FO2
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: -1020.15980366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 -4.2030 -2.7497 5.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6772 -124.3402 -137.5467 5.1280 12.7056 -6.6176

JOB |

Energies

Energy Value Units
SCF Done: -1020.15979446 Eh
Zero-point correction 0.290356 Eh
Thermal correction to Energy 0.308960 Eh
Thermal correction to Enthalpy 0.309904 Eh
Thermal correction to Gibbs Free Energy 0.242405 Eh
Sum of electronic and zero-point Energies -1019.869439 Eh
Sum of electronic and thermal Energies -1019.850834 Eh
Sum of electronic and thermal Enthalpies -1019.849890 Eh
Sum of electronic and thermal Free Energies -1019.917389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 -4.2299 2.7097 5.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1526 -124.1003 -136.8068 -5.4689 12.6293 6.8089

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