GENERAL INFO

Title: 000258819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160715
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: -997.924348465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0136 1.8767 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0223 -119.2691 -115.1274 22.3218 -0.1174 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -997.924346015 Eh
Zero-point correction 0.213395 Eh
Thermal correction to Energy 0.230762 Eh
Thermal correction to Enthalpy 0.231706 Eh
Thermal correction to Gibbs Free Energy 0.164955 Eh
Sum of electronic and zero-point Energies -997.710951 Eh
Sum of electronic and thermal Energies -997.693584 Eh
Sum of electronic and thermal Enthalpies -997.692640 Eh
Sum of electronic and thermal Free Energies -997.759391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0014 1.8767 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4882 -118.8038 -115.2488 22.7743 -0.0018 0.0008

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