GENERAL INFO

Title: 000251633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32F2O2
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: -1206.13850765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8994 2.1691 3.8231 4.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4295 -156.6621 -161.7577 3.6585 6.4033 -8.8679

JOB |

Energies

Energy Value Units
SCF Done: -1206.13845674 Eh
Zero-point correction 0.497783 Eh
Thermal correction to Energy 0.523068 Eh
Thermal correction to Enthalpy 0.524012 Eh
Thermal correction to Gibbs Free Energy 0.442106 Eh
Sum of electronic and zero-point Energies -1205.640673 Eh
Sum of electronic and thermal Energies -1205.615389 Eh
Sum of electronic and thermal Enthalpies -1205.614445 Eh
Sum of electronic and thermal Free Energies -1205.696351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9262 2.7023 3.4514 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4451 -158.9009 -159.1927 4.5477 5.5842 -9.0152

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