GENERAL INFO

Title: 000259094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F2N2O2
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: -997.944349787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2847 -110.4883 -118.0741 -0.1467 0.0010 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -997.944337830 Eh
Zero-point correction 0.213720 Eh
Thermal correction to Energy 0.230831 Eh
Thermal correction to Enthalpy 0.231775 Eh
Thermal correction to Gibbs Free Energy 0.164884 Eh
Sum of electronic and zero-point Energies -997.730618 Eh
Sum of electronic and thermal Energies -997.713507 Eh
Sum of electronic and thermal Enthalpies -997.712563 Eh
Sum of electronic and thermal Free Energies -997.779453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2816 -110.4925 -118.0739 -0.2904 0.0021 0.0137

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