GENERAL INFO

Title: 000269386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O8
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: -1404.95869757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.8209 -161.9820 -158.9564 -61.4353 -0.0088 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1404.95869871 Eh
Zero-point correction 0.319548 Eh
Thermal correction to Energy 0.345712 Eh
Thermal correction to Enthalpy 0.346656 Eh
Thermal correction to Gibbs Free Energy 0.255492 Eh
Sum of electronic and zero-point Energies -1404.639151 Eh
Sum of electronic and thermal Energies -1404.612987 Eh
Sum of electronic and thermal Enthalpies -1404.612043 Eh
Sum of electronic and thermal Free Energies -1404.703207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.9750 -161.8281 -158.9564 -61.2772 -0.0046 0.0007

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