GENERAL INFO

Title: 000233498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6
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: -1257.04118829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7186 4.2800 -0.4228 6.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6812 -174.7675 -147.0941 -7.1032 -1.3004 -4.1051

JOB |

Energies

Energy Value Units
SCF Done: -1257.04119601 Eh
Zero-point correction 0.358317 Eh
Thermal correction to Energy 0.380815 Eh
Thermal correction to Enthalpy 0.381759 Eh
Thermal correction to Gibbs Free Energy 0.306267 Eh
Sum of electronic and zero-point Energies -1256.682879 Eh
Sum of electronic and thermal Energies -1256.660381 Eh
Sum of electronic and thermal Enthalpies -1256.659437 Eh
Sum of electronic and thermal Free Energies -1256.734929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6971 -4.2756 -0.6467 6.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0213 -175.0069 -146.6974 -6.9418 0.7763 2.7260

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