GENERAL INFO

Title: 000291624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181767
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: -1255.94083445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8475 -3.4631 -0.2029 3.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4030 -138.4691 -153.5552 12.8828 -3.3576 -0.2010

JOB |

Energies

Energy Value Units
SCF Done: -1255.94079918 Eh
Zero-point correction 0.331976 Eh
Thermal correction to Energy 0.357407 Eh
Thermal correction to Enthalpy 0.358351 Eh
Thermal correction to Gibbs Free Energy 0.275471 Eh
Sum of electronic and zero-point Energies -1255.608823 Eh
Sum of electronic and thermal Energies -1255.583393 Eh
Sum of electronic and thermal Enthalpies -1255.582448 Eh
Sum of electronic and thermal Free Energies -1255.665328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6200 3.1774 -0.1908 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4829 -143.7029 -153.3030 9.9647 3.4925 -1.1208

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