GENERAL INFO

Title: 000045574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -585.257088072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -4.0118 4.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7610 -56.5840 -62.5122 -14.4407 -0.0015 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -585.257087804 Eh
Zero-point correction 0.178418 Eh
Thermal correction to Energy 0.190717 Eh
Thermal correction to Enthalpy 0.191661 Eh
Thermal correction to Gibbs Free Energy 0.136689 Eh
Sum of electronic and zero-point Energies -585.078670 Eh
Sum of electronic and thermal Energies -585.066371 Eh
Sum of electronic and thermal Enthalpies -585.065426 Eh
Sum of electronic and thermal Free Energies -585.120399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0118 0.0001 4.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0349 -62.1992 -57.3101 0.0004 14.5273 0.0002

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