GENERAL INFO

Title: 000227672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28F2O4
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: -1354.01173765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2386 -2.6545 -1.7978 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3052 -151.6979 -169.1494 -3.2991 -25.5776 -5.0089

JOB |

Energies

Energy Value Units
SCF Done: -1354.01162379 Eh
Zero-point correction 0.457576 Eh
Thermal correction to Energy 0.484679 Eh
Thermal correction to Enthalpy 0.485624 Eh
Thermal correction to Gibbs Free Energy 0.402907 Eh
Sum of electronic and zero-point Energies -1353.554048 Eh
Sum of electronic and thermal Energies -1353.526944 Eh
Sum of electronic and thermal Enthalpies -1353.526000 Eh
Sum of electronic and thermal Free Energies -1353.608716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1565 2.6350 1.8792 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7186 -151.6786 -169.2514 6.0804 25.0490 -5.5040

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