GENERAL INFO

Title: 000283270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22FOP
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: -1062.00596263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4246 4.2998 2.1981 5.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4170 -117.9986 -112.8720 -12.7279 -7.4503 -3.4890

JOB |

Energies

Energy Value Units
SCF Done: -1062.00591209 Eh
Zero-point correction 0.326007 Eh
Thermal correction to Energy 0.345403 Eh
Thermal correction to Enthalpy 0.346347 Eh
Thermal correction to Gibbs Free Energy 0.279318 Eh
Sum of electronic and zero-point Energies -1061.679905 Eh
Sum of electronic and thermal Energies -1061.660509 Eh
Sum of electronic and thermal Enthalpies -1061.659565 Eh
Sum of electronic and thermal Free Energies -1061.726594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3565 3.6244 3.2625 5.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1030 -115.7945 -115.5489 10.8435 8.6368 -4.5971

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