GENERAL INFO

Title: 000221374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.31257371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2957 2.0573 -0.1808 5.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3629 -139.9561 -155.1418 -4.9234 -1.0843 -0.2035

JOB |

Energies

Energy Value Units
SCF Done: -1142.31257219 Eh
Zero-point correction 0.298458 Eh
Thermal correction to Energy 0.318616 Eh
Thermal correction to Enthalpy 0.319561 Eh
Thermal correction to Gibbs Free Energy 0.247235 Eh
Sum of electronic and zero-point Energies -1142.014114 Eh
Sum of electronic and thermal Energies -1141.993956 Eh
Sum of electronic and thermal Enthalpies -1141.993012 Eh
Sum of electronic and thermal Free Energies -1142.065337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2814 2.0905 -0.2153 5.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9831 -139.8916 -155.1458 -4.9305 -1.1295 -0.3351

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