GENERAL INFO

Title: 000261655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30F2O2
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: -1204.91918514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0834 -0.4246 -1.0541 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7446 -156.6286 -158.3888 -13.1307 -15.7132 -10.2495

JOB |

Energies

Energy Value Units
SCF Done: -1204.91923127 Eh
Zero-point correction 0.474424 Eh
Thermal correction to Energy 0.498352 Eh
Thermal correction to Enthalpy 0.499296 Eh
Thermal correction to Gibbs Free Energy 0.422410 Eh
Sum of electronic and zero-point Energies -1204.444807 Eh
Sum of electronic and thermal Energies -1204.420880 Eh
Sum of electronic and thermal Enthalpies -1204.419935 Eh
Sum of electronic and thermal Free Energies -1204.496821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 0.4669 -1.0165 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0415 -157.1623 -156.5051 -14.6291 14.8495 9.6260

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