GENERAL INFO

Title: 000272388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F3N2O2
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: -1135.22087040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7557 -3.0964 -0.0162 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2001 -111.9540 -129.4291 -9.1877 0.0409 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -1135.22085462 Eh
Zero-point correction 0.213790 Eh
Thermal correction to Energy 0.231365 Eh
Thermal correction to Enthalpy 0.232309 Eh
Thermal correction to Gibbs Free Energy 0.166190 Eh
Sum of electronic and zero-point Energies -1135.007064 Eh
Sum of electronic and thermal Energies -1134.989490 Eh
Sum of electronic and thermal Enthalpies -1134.988545 Eh
Sum of electronic and thermal Free Energies -1135.054664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6633 3.1468 -0.0090 3.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9804 -111.6280 -129.4289 -8.2938 -0.0145 0.0018

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