GENERAL INFO

Title: 000274803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O4
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: -1111.61228648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1815 4.4266 -3.1268 6.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0905 -134.6075 -150.8008 14.1725 5.8033 -3.8704

JOB |

Energies

Energy Value Units
SCF Done: -1111.61221116 Eh
Zero-point correction 0.434412 Eh
Thermal correction to Energy 0.461390 Eh
Thermal correction to Enthalpy 0.462334 Eh
Thermal correction to Gibbs Free Energy 0.374838 Eh
Sum of electronic and zero-point Energies -1111.177799 Eh
Sum of electronic and thermal Energies -1111.150821 Eh
Sum of electronic and thermal Enthalpies -1111.149877 Eh
Sum of electronic and thermal Free Energies -1111.237373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9921 4.7361 2.9135 6.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6481 -135.6649 -151.4620 -16.2270 5.8376 3.0726

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