GENERAL INFO

Title: 000283011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F3N2O2
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: -1097.10842427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6979 -2.8306 1.5624 5.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6447 -119.7505 -121.9211 8.0492 -1.3743 8.7128

JOB |

Energies

Energy Value Units
SCF Done: -1097.10842416 Eh
Zero-point correction 0.205853 Eh
Thermal correction to Energy 0.223251 Eh
Thermal correction to Enthalpy 0.224195 Eh
Thermal correction to Gibbs Free Energy 0.158348 Eh
Sum of electronic and zero-point Energies -1096.902571 Eh
Sum of electronic and thermal Energies -1096.885173 Eh
Sum of electronic and thermal Enthalpies -1096.884229 Eh
Sum of electronic and thermal Free Energies -1096.950076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3254 -3.2559 1.7919 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0240 -117.0198 -122.7187 9.1144 -2.7774 8.2502

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