GENERAL INFO

Title: 000102662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16 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: -2050.74756151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1095 0.0374 -0.0828 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8377 -145.0052 -147.2326 -0.6042 -0.8208 -0.5348

JOB |

Energies

Energy Value Units
SCF Done: -2050.74757653 Eh
Zero-point correction 0.092454 Eh
Thermal correction to Energy 0.118394 Eh
Thermal correction to Enthalpy 0.119338 Eh
Thermal correction to Gibbs Free Energy 0.032239 Eh
Sum of electronic and zero-point Energies -2050.655123 Eh
Sum of electronic and thermal Energies -2050.629183 Eh
Sum of electronic and thermal Enthalpies -2050.628239 Eh
Sum of electronic and thermal Free Energies -2050.715337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1101 -0.0218 -0.0736 1.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8243 -145.2854 -146.8901 -0.0947 1.0840 -0.9724

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