GENERAL INFO

Title: 000263822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O6
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: -1216.59449225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9132 0.6826 0.7065 5.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3470 -147.1037 -161.9062 -0.2456 0.7778 -6.1041

JOB |

Energies

Energy Value Units
SCF Done: -1216.59448093 Eh
Zero-point correction 0.303594 Eh
Thermal correction to Energy 0.326885 Eh
Thermal correction to Enthalpy 0.327829 Eh
Thermal correction to Gibbs Free Energy 0.247399 Eh
Sum of electronic and zero-point Energies -1216.290887 Eh
Sum of electronic and thermal Energies -1216.267596 Eh
Sum of electronic and thermal Enthalpies -1216.266652 Eh
Sum of electronic and thermal Free Energies -1216.347082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8967 1.0802 -0.0039 5.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0460 -164.0884 -144.8931 -0.7480 0.0336 -0.1091

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