GENERAL INFO

Title: 000284929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3
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: -1066.22694645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8958 -3.4325 0.6635 3.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9340 -150.1523 -130.5749 -14.3962 -1.6978 0.9563

JOB |

Energies

Energy Value Units
SCF Done: -1066.22693567 Eh
Zero-point correction 0.284291 Eh
Thermal correction to Energy 0.304351 Eh
Thermal correction to Enthalpy 0.305295 Eh
Thermal correction to Gibbs Free Energy 0.235163 Eh
Sum of electronic and zero-point Energies -1065.942644 Eh
Sum of electronic and thermal Energies -1065.922585 Eh
Sum of electronic and thermal Enthalpies -1065.921640 Eh
Sum of electronic and thermal Free Energies -1065.991773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8191 -3.5317 0.1718 3.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8741 -150.3268 -131.0539 13.1529 -5.7591 3.9174

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