GENERAL INFO

Title: 000011580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 F 2 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: -662.615508951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 2.3000 3.1974 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7904 -81.9986 -69.8748 -2.1935 1.2712 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -662.615503814 Eh
Zero-point correction 0.212455 Eh
Thermal correction to Energy 0.225852 Eh
Thermal correction to Enthalpy 0.226797 Eh
Thermal correction to Gibbs Free Energy 0.169614 Eh
Sum of electronic and zero-point Energies -662.403049 Eh
Sum of electronic and thermal Energies -662.389651 Eh
Sum of electronic and thermal Enthalpies -662.388707 Eh
Sum of electronic and thermal Free Energies -662.445890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 2.3445 3.1677 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7922 -81.8870 -69.7511 -2.1256 1.3764 -0.2803

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