GENERAL INFO

Title: 000036959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 F 6 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: -1256.70138742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7621 4.9849 0.3677 6.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0932 -116.4228 -128.8454 8.7592 0.7762 -4.5988

JOB |

Energies

Energy Value Units
SCF Done: -1256.70127873 Eh
Zero-point correction 0.340430 Eh
Thermal correction to Energy 0.363950 Eh
Thermal correction to Enthalpy 0.364895 Eh
Thermal correction to Gibbs Free Energy 0.285382 Eh
Sum of electronic and zero-point Energies -1256.360849 Eh
Sum of electronic and thermal Energies -1256.337328 Eh
Sum of electronic and thermal Enthalpies -1256.336384 Eh
Sum of electronic and thermal Free Energies -1256.415897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8219 4.9368 -0.1948 6.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8684 -116.7239 -127.6830 8.4031 -0.1339 -5.8921

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