GENERAL INFO

Title: 000264462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15FO
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: -944.966283828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 -2.2425 0.7939 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1606 -122.8549 -115.4742 5.9433 -4.3035 1.7416

JOB |

Energies

Energy Value Units
SCF Done: -944.966301118 Eh
Zero-point correction 0.287448 Eh
Thermal correction to Energy 0.304807 Eh
Thermal correction to Enthalpy 0.305751 Eh
Thermal correction to Gibbs Free Energy 0.239041 Eh
Sum of electronic and zero-point Energies -944.678853 Eh
Sum of electronic and thermal Energies -944.661494 Eh
Sum of electronic and thermal Enthalpies -944.660550 Eh
Sum of electronic and thermal Free Energies -944.727260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6648 2.1792 0.8167 3.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1906 -122.5308 -115.3865 5.5423 4.0524 -1.7662

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