GENERAL INFO

Title: 000067551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 15 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: -2068.17720655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3840 -0.3594 -0.5682 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0150 -163.3084 -159.0213 -3.4418 3.2987 -4.7280

JOB |

Energies

Energy Value Units
SCF Done: -2068.17722654 Eh
Zero-point correction 0.161870 Eh
Thermal correction to Energy 0.190228 Eh
Thermal correction to Enthalpy 0.191173 Eh
Thermal correction to Gibbs Free Energy 0.100856 Eh
Sum of electronic and zero-point Energies -2068.015356 Eh
Sum of electronic and thermal Energies -2067.986998 Eh
Sum of electronic and thermal Enthalpies -2067.986054 Eh
Sum of electronic and thermal Free Energies -2068.076370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3573 -0.3465 0.7141 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9799 -160.1618 -161.8215 5.5807 1.3990 5.1413

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