GENERAL INFO

Title: 000277045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174322
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: -989.060403602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9596 5.0591 -0.1740 9.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1178 -115.5661 -125.3479 -9.9774 0.2288 -0.1680

JOB |

Energies

Energy Value Units
SCF Done: -989.060421255 Eh
Zero-point correction 0.263456 Eh
Thermal correction to Energy 0.282445 Eh
Thermal correction to Enthalpy 0.283389 Eh
Thermal correction to Gibbs Free Energy 0.213863 Eh
Sum of electronic and zero-point Energies -988.796965 Eh
Sum of electronic and thermal Energies -988.777977 Eh
Sum of electronic and thermal Enthalpies -988.777032 Eh
Sum of electronic and thermal Free Energies -988.846558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1439 -4.7593 -0.0043 9.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3998 -116.2842 -125.3468 -11.0027 0.0225 0.0033

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