GENERAL INFO

Title: 000215832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4
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: -1109.20475519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4248 -0.3297 -0.2062 5.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7475 -144.6686 -142.0824 -9.8597 -0.9920 0.5175

JOB |

Energies

Energy Value Units
SCF Done: -1109.20471310 Eh
Zero-point correction 0.396044 Eh
Thermal correction to Energy 0.418910 Eh
Thermal correction to Enthalpy 0.419854 Eh
Thermal correction to Gibbs Free Energy 0.338149 Eh
Sum of electronic and zero-point Energies -1108.808670 Eh
Sum of electronic and thermal Energies -1108.785803 Eh
Sum of electronic and thermal Enthalpies -1108.784859 Eh
Sum of electronic and thermal Free Energies -1108.866564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4271 -0.0041 -0.3544 5.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6304 -143.0878 -143.5719 -4.1286 -8.7431 -1.4049

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