GENERAL INFO

Title: 000170167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12 O 3
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: -1650.81241789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3479 -0.3650 -0.0810 0.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4552 -119.8141 -118.7284 -2.3435 -0.9289 -0.6950

JOB |

Energies

Energy Value Units
SCF Done: -1650.81241418 Eh
Zero-point correction 0.073978 Eh
Thermal correction to Energy 0.094771 Eh
Thermal correction to Enthalpy 0.095715 Eh
Thermal correction to Gibbs Free Energy 0.020357 Eh
Sum of electronic and zero-point Energies -1650.738437 Eh
Sum of electronic and thermal Energies -1650.717643 Eh
Sum of electronic and thermal Enthalpies -1650.716699 Eh
Sum of electronic and thermal Free Energies -1650.792057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3494 -0.3649 0.0747 0.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5096 -119.8310 -118.6999 2.3853 -0.9411 0.6642

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