GENERAL INFO

Title: 000228119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O4
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: -1218.47547378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6558 -0.6665 -0.4855 10.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3580 -163.7675 -152.5912 -5.5020 4.5180 3.7646

JOB |

Energies

Energy Value Units
SCF Done: -1218.47545096 Eh
Zero-point correction 0.402080 Eh
Thermal correction to Energy 0.427915 Eh
Thermal correction to Enthalpy 0.428859 Eh
Thermal correction to Gibbs Free Energy 0.343661 Eh
Sum of electronic and zero-point Energies -1218.073371 Eh
Sum of electronic and thermal Energies -1218.047536 Eh
Sum of electronic and thermal Enthalpies -1218.046592 Eh
Sum of electronic and thermal Free Energies -1218.131790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6210 -1.1782 -0.0754 10.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3159 -164.0263 -151.3774 5.0135 -0.1635 1.4955

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