GENERAL INFO

Title: 000293368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190638
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: -1097.01144973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 3.5955 -1.2590 3.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1382 -121.6030 -113.4435 -12.1985 31.3769 -1.3390

JOB |

Energies

Energy Value Units
SCF Done: -1097.01145162 Eh
Zero-point correction 0.203353 Eh
Thermal correction to Energy 0.221141 Eh
Thermal correction to Enthalpy 0.222085 Eh
Thermal correction to Gibbs Free Energy 0.154158 Eh
Sum of electronic and zero-point Energies -1096.808099 Eh
Sum of electronic and thermal Energies -1096.790311 Eh
Sum of electronic and thermal Enthalpies -1096.789367 Eh
Sum of electronic and thermal Free Energies -1096.857293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5952 -2.2961 -3.0194 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0482 -109.7778 -122.5077 31.5336 2.3589 -1.9085

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