GENERAL INFO

Title: 000272528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O7
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: -1214.58298199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3685 -7.2248 -0.1601 7.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7682 -165.1905 -129.0623 -4.7965 -18.6562 5.1197

JOB |

Energies

Energy Value Units
SCF Done: -1214.58297357 Eh
Zero-point correction 0.277290 Eh
Thermal correction to Energy 0.299880 Eh
Thermal correction to Enthalpy 0.300824 Eh
Thermal correction to Gibbs Free Energy 0.221632 Eh
Sum of electronic and zero-point Energies -1214.305683 Eh
Sum of electronic and thermal Energies -1214.283094 Eh
Sum of electronic and thermal Enthalpies -1214.282149 Eh
Sum of electronic and thermal Free Energies -1214.361342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8077 6.8868 1.5867 7.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6360 -159.5802 -134.6917 -9.1589 17.2920 -13.5813

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