GENERAL INFO

Title: 000009511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 O 2
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: -641.948108295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9491 1.3454 -1.9804 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7830 -79.5729 -80.8411 7.2065 -9.1927 2.5715

JOB |

Energies

Energy Value Units
SCF Done: -641.948124831 Eh
Zero-point correction 0.275086 Eh
Thermal correction to Energy 0.291566 Eh
Thermal correction to Enthalpy 0.292510 Eh
Thermal correction to Gibbs Free Energy 0.228164 Eh
Sum of electronic and zero-point Energies -641.673039 Eh
Sum of electronic and thermal Energies -641.656559 Eh
Sum of electronic and thermal Enthalpies -641.655615 Eh
Sum of electronic and thermal Free Energies -641.719961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9255 1.3482 -2.0250 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9985 -79.6961 -81.0363 7.4124 -9.5145 2.7350

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