GENERAL INFO

Title: 000086569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 6
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: -1292.82943097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1194 2.3777 -0.2386 7.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4693 -139.1828 -159.2456 12.9113 4.7533 -3.7206

JOB |

Energies

Energy Value Units
SCF Done: -1292.82945324 Eh
Zero-point correction 0.318432 Eh
Thermal correction to Energy 0.342618 Eh
Thermal correction to Enthalpy 0.343562 Eh
Thermal correction to Gibbs Free Energy 0.260227 Eh
Sum of electronic and zero-point Energies -1292.511021 Eh
Sum of electronic and thermal Energies -1292.486835 Eh
Sum of electronic and thermal Enthalpies -1292.485891 Eh
Sum of electronic and thermal Free Energies -1292.569226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0640 2.5187 -0.3857 7.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5948 -138.4912 -159.2200 12.4477 4.8156 -4.2383

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