GENERAL INFO

Title: 000233495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O6
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: -1258.23727178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5849 -0.5936 -2.0915 7.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4058 -174.2448 -152.9950 -8.8813 -7.4609 0.1773

JOB |

Energies

Energy Value Units
SCF Done: -1258.23725671 Eh
Zero-point correction 0.381736 Eh
Thermal correction to Energy 0.404878 Eh
Thermal correction to Enthalpy 0.405822 Eh
Thermal correction to Gibbs Free Energy 0.329693 Eh
Sum of electronic and zero-point Energies -1257.855521 Eh
Sum of electronic and thermal Energies -1257.832379 Eh
Sum of electronic and thermal Enthalpies -1257.831435 Eh
Sum of electronic and thermal Free Energies -1257.907564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5867 -0.7122 -2.0468 7.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9348 -174.0588 -152.9544 -9.1135 -7.2994 0.7776

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