GENERAL INFO

Title: 000067550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 2 F 20 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: -2565.16080283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5232 -1.1386 2.3704 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3121 -192.1527 -189.9651 4.4494 0.9822 -4.7233

JOB |

Energies

Energy Value Units
SCF Done: -2565.16076507 Eh
Zero-point correction 0.142648 Eh
Thermal correction to Energy 0.175759 Eh
Thermal correction to Enthalpy 0.176703 Eh
Thermal correction to Gibbs Free Energy 0.076476 Eh
Sum of electronic and zero-point Energies -2565.018117 Eh
Sum of electronic and thermal Energies -2564.985006 Eh
Sum of electronic and thermal Enthalpies -2564.984062 Eh
Sum of electronic and thermal Free Energies -2565.084289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5360 0.7879 -2.4903 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8786 -195.9863 -186.3156 -3.5780 -2.1430 -0.6318

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