GENERAL INFO

Title: 000275948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.056068310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 -4.1569 -4.1770 6.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1176 -111.9518 -112.2456 17.5894 13.7854 -0.3405

JOB |

Energies

Energy Value Units
SCF Done: -914.056072793 Eh
Zero-point correction 0.263572 Eh
Thermal correction to Energy 0.281320 Eh
Thermal correction to Enthalpy 0.282264 Eh
Thermal correction to Gibbs Free Energy 0.214365 Eh
Sum of electronic and zero-point Energies -913.792501 Eh
Sum of electronic and thermal Energies -913.774753 Eh
Sum of electronic and thermal Enthalpies -913.773809 Eh
Sum of electronic and thermal Free Energies -913.841708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5074 -3.3260 4.8025 6.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7500 -110.4839 -112.8766 10.9389 -19.4698 -0.8087

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