GENERAL INFO

Title: 000284334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180046
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: -913.881577439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7462 0.1641 -0.6314 4.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5322 -115.0926 -117.3913 -14.8695 19.5179 7.3044

JOB |

Energies

Energy Value Units
SCF Done: -913.881513549 Eh
Zero-point correction 0.259010 Eh
Thermal correction to Energy 0.277319 Eh
Thermal correction to Enthalpy 0.278263 Eh
Thermal correction to Gibbs Free Energy 0.210453 Eh
Sum of electronic and zero-point Energies -913.622504 Eh
Sum of electronic and thermal Energies -913.604194 Eh
Sum of electronic and thermal Enthalpies -913.603250 Eh
Sum of electronic and thermal Free Energies -913.671061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7641 0.3993 0.3073 4.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4028 -118.2044 -113.2419 -21.1216 -11.6429 -6.7851

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