GENERAL INFO

Title: 000288081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.81210533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5617 3.5828 -0.8264 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0307 -135.1018 -153.5715 15.5192 4.5813 0.6792

JOB |

Energies

Energy Value Units
SCF Done: -1143.81208278 Eh
Zero-point correction 0.333674 Eh
Thermal correction to Energy 0.356342 Eh
Thermal correction to Enthalpy 0.357286 Eh
Thermal correction to Gibbs Free Energy 0.278615 Eh
Sum of electronic and zero-point Energies -1143.478409 Eh
Sum of electronic and thermal Energies -1143.455741 Eh
Sum of electronic and thermal Enthalpies -1143.454797 Eh
Sum of electronic and thermal Free Energies -1143.533467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4751 3.5597 1.1328 4.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1255 -136.1649 -153.3666 -15.6530 3.9524 0.4868

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