GENERAL INFO

Title: 000240667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O5
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: -1069.01855829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -2.6320 1.7465 4.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0646 -133.9605 -124.8031 -2.2749 0.1839 -14.3995

JOB |

Energies

Energy Value Units
SCF Done: -1069.01846369 Eh
Zero-point correction 0.361119 Eh
Thermal correction to Energy 0.381248 Eh
Thermal correction to Enthalpy 0.382192 Eh
Thermal correction to Gibbs Free Energy 0.309276 Eh
Sum of electronic and zero-point Energies -1068.657345 Eh
Sum of electronic and thermal Energies -1068.637216 Eh
Sum of electronic and thermal Enthalpies -1068.636272 Eh
Sum of electronic and thermal Free Energies -1068.709188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5799 -2.9582 -0.8943 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2216 -125.9802 -133.2771 2.9594 0.2582 14.4484

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