GENERAL INFO

Title: 000294203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F12NO3
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: -2015.37900558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6810 -6.4595 -0.8741 8.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6660 -158.4533 -170.9547 -9.0995 0.7976 2.9838

JOB |

Energies

Energy Value Units
SCF Done: -2015.37905267 Eh
Zero-point correction 0.226344 Eh
Thermal correction to Energy 0.255293 Eh
Thermal correction to Enthalpy 0.256237 Eh
Thermal correction to Gibbs Free Energy 0.162610 Eh
Sum of electronic and zero-point Energies -2015.152709 Eh
Sum of electronic and thermal Energies -2015.123760 Eh
Sum of electronic and thermal Enthalpies -2015.122815 Eh
Sum of electronic and thermal Free Energies -2015.216443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7422 6.4384 -0.6779 8.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4782 -157.2018 -171.1992 -9.9918 -1.7417 -2.9395

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