GENERAL INFO

Title: 000267838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.084167504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9015 1.8659 4.1300 5.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4058 -123.3675 -107.6006 -1.3489 6.8554 6.4271

JOB |

Energies

Energy Value Units
SCF Done: -989.084170555 Eh
Zero-point correction 0.264541 Eh
Thermal correction to Energy 0.282899 Eh
Thermal correction to Enthalpy 0.283843 Eh
Thermal correction to Gibbs Free Energy 0.214601 Eh
Sum of electronic and zero-point Energies -988.819630 Eh
Sum of electronic and thermal Energies -988.801272 Eh
Sum of electronic and thermal Enthalpies -988.800328 Eh
Sum of electronic and thermal Free Energies -988.869569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1571 4.3577 -0.0711 5.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5102 -105.4965 -125.3726 10.3211 1.0849 0.2357

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