GENERAL INFO

Title: 000297660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17FO
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: -946.184751727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 2.1773 -2.3261 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0108 -122.7930 -133.4811 8.2274 6.1176 2.7167

JOB |

Energies

Energy Value Units
SCF Done: -946.184660436 Eh
Zero-point correction 0.308170 Eh
Thermal correction to Energy 0.327193 Eh
Thermal correction to Enthalpy 0.328137 Eh
Thermal correction to Gibbs Free Energy 0.259366 Eh
Sum of electronic and zero-point Energies -945.876491 Eh
Sum of electronic and thermal Energies -945.857468 Eh
Sum of electronic and thermal Enthalpies -945.856524 Eh
Sum of electronic and thermal Free Energies -945.925294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -1.2939 2.9905 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9258 -122.9842 -131.9990 -9.6191 -6.5327 0.0805

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