GENERAL INFO

Title: 000213011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22F4O3
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: -1360.59059645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -0.9794 0.7925 1.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5083 -156.2131 -153.8502 6.3587 5.5887 -6.5734

JOB |

Energies

Energy Value Units
SCF Done: -1360.59050771 Eh
Zero-point correction 0.368709 Eh
Thermal correction to Energy 0.397625 Eh
Thermal correction to Enthalpy 0.398569 Eh
Thermal correction to Gibbs Free Energy 0.302805 Eh
Sum of electronic and zero-point Energies -1360.221799 Eh
Sum of electronic and thermal Energies -1360.192883 Eh
Sum of electronic and thermal Enthalpies -1360.191938 Eh
Sum of electronic and thermal Free Energies -1360.287702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7694 -1.0956 0.6652 1.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4277 -154.2601 -154.9925 7.8658 7.5329 -6.1121

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