GENERAL INFO

Title: 000264470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19FO2
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: -1098.63269656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7244 -0.7966 -1.1885 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7997 -130.7042 -136.6807 4.1793 -0.5048 -1.1679

JOB |

Energies

Energy Value Units
SCF Done: -1098.63266646 Eh
Zero-point correction 0.345390 Eh
Thermal correction to Energy 0.366917 Eh
Thermal correction to Enthalpy 0.367861 Eh
Thermal correction to Gibbs Free Energy 0.291016 Eh
Sum of electronic and zero-point Energies -1098.287277 Eh
Sum of electronic and thermal Energies -1098.265749 Eh
Sum of electronic and thermal Enthalpies -1098.264805 Eh
Sum of electronic and thermal Free Energies -1098.341651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 1.2153 -1.2192 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5304 -132.0051 -135.2427 4.0343 1.7835 2.4749

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