GENERAL INFO

Title: 000067542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 11 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: -1476.51276034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2750 -1.4129 -0.8926 2.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3998 -107.1441 -111.2502 7.8569 2.0747 3.2708

JOB |

Energies

Energy Value Units
SCF Done: -1476.51273147 Eh
Zero-point correction 0.079245 Eh
Thermal correction to Energy 0.097898 Eh
Thermal correction to Enthalpy 0.098842 Eh
Thermal correction to Gibbs Free Energy 0.031651 Eh
Sum of electronic and zero-point Energies -1476.433486 Eh
Sum of electronic and thermal Energies -1476.414833 Eh
Sum of electronic and thermal Enthalpies -1476.413889 Eh
Sum of electronic and thermal Free Energies -1476.481080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2622 1.2576 1.1264 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4875 -108.1971 -109.9509 -7.6403 -3.3931 3.8396

Report data Creative Commons License
This HTML file Creative Commons License