GENERAL INFO

Title: 000282194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O6
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: -1139.23097610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2867 -0.2551 -0.1190 6.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6752 -157.6229 -127.1876 1.2830 -0.5262 1.8486

JOB |

Energies

Energy Value Units
SCF Done: -1139.23103987 Eh
Zero-point correction 0.272585 Eh
Thermal correction to Energy 0.292476 Eh
Thermal correction to Enthalpy 0.293420 Eh
Thermal correction to Gibbs Free Energy 0.219190 Eh
Sum of electronic and zero-point Energies -1138.958455 Eh
Sum of electronic and thermal Energies -1138.938564 Eh
Sum of electronic and thermal Enthalpies -1138.937620 Eh
Sum of electronic and thermal Free Energies -1139.011850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2881 0.2144 0.0670 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8421 -157.3835 -127.4248 -1.4166 0.7630 -3.1847

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