GENERAL INFO

Title: 000009779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 16 O 1
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: -2016.08758589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 1.0253 -3.1917 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3640 -152.1742 -142.2739 -6.9824 -1.0486 3.1325

JOB |

Energies

Energy Value Units
SCF Done: -2016.08754683 Eh
Zero-point correction 0.139860 Eh
Thermal correction to Energy 0.166480 Eh
Thermal correction to Enthalpy 0.167424 Eh
Thermal correction to Gibbs Free Energy 0.082234 Eh
Sum of electronic and zero-point Energies -2015.947687 Eh
Sum of electronic and thermal Energies -2015.921067 Eh
Sum of electronic and thermal Enthalpies -2015.920123 Eh
Sum of electronic and thermal Free Energies -2016.005313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6896 2.0119 -2.7060 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2005 -152.9938 -141.5074 -6.1537 -3.9727 -0.8640

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