GENERAL INFO

Title: 000212101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F6NO2
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: -1379.79672455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5486 0.0086 0.5596 5.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6666 -143.9501 -137.2683 3.4897 -0.4414 -6.8200

JOB |

Energies

Energy Value Units
SCF Done: -1379.79669813 Eh
Zero-point correction 0.214885 Eh
Thermal correction to Energy 0.233994 Eh
Thermal correction to Enthalpy 0.234938 Eh
Thermal correction to Gibbs Free Energy 0.166344 Eh
Sum of electronic and zero-point Energies -1379.581813 Eh
Sum of electronic and thermal Energies -1379.562705 Eh
Sum of electronic and thermal Enthalpies -1379.561760 Eh
Sum of electronic and thermal Free Energies -1379.630354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5433 0.2601 0.5452 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9516 -143.1349 -138.3510 2.7444 0.5357 7.2544

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