GENERAL INFO

Title: 000264461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13FO2
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: -1018.91577025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 3.7408 -6.8003 7.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2884 -128.0775 -135.3288 -0.9499 5.8324 6.1157

JOB |

Energies

Energy Value Units
SCF Done: -1018.91572514 Eh
Zero-point correction 0.267505 Eh
Thermal correction to Energy 0.286191 Eh
Thermal correction to Enthalpy 0.287135 Eh
Thermal correction to Gibbs Free Energy 0.218573 Eh
Sum of electronic and zero-point Energies -1018.648220 Eh
Sum of electronic and thermal Energies -1018.629534 Eh
Sum of electronic and thermal Enthalpies -1018.628590 Eh
Sum of electronic and thermal Free Energies -1018.697152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9777 0.1974 5.0369 7.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6294 -108.2717 -131.6353 0.1113 7.1239 2.3831

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