GENERAL INFO

Title: 000264601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O6
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: -1255.93792935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2260 -1.6194 -2.3456 5.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9290 -139.0973 -153.0548 -8.7202 -5.2894 -9.9811

JOB |

Energies

Energy Value Units
SCF Done: -1255.93796308 Eh
Zero-point correction 0.333757 Eh
Thermal correction to Energy 0.358477 Eh
Thermal correction to Enthalpy 0.359421 Eh
Thermal correction to Gibbs Free Energy 0.275786 Eh
Sum of electronic and zero-point Energies -1255.604206 Eh
Sum of electronic and thermal Energies -1255.579486 Eh
Sum of electronic and thermal Enthalpies -1255.578542 Eh
Sum of electronic and thermal Free Energies -1255.662177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9122 -2.8863 -1.7286 5.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6572 -139.1099 -152.1115 -0.0960 -9.3220 -10.0002

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