GENERAL INFO

Title: 000213177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2O5
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: -1072.71528306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 -0.3311 -3.3743 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3942 -136.1478 -133.2022 11.2600 -1.2855 1.2119

JOB |

Energies

Energy Value Units
SCF Done: -1072.71522195 Eh
Zero-point correction 0.422366 Eh
Thermal correction to Energy 0.448266 Eh
Thermal correction to Enthalpy 0.449210 Eh
Thermal correction to Gibbs Free Energy 0.362829 Eh
Sum of electronic and zero-point Energies -1072.292856 Eh
Sum of electronic and thermal Energies -1072.266956 Eh
Sum of electronic and thermal Enthalpies -1072.266012 Eh
Sum of electronic and thermal Free Energies -1072.352393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7204 -2.9436 1.7143 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2761 -132.9859 -135.5353 -5.4325 -10.6491 -0.6353

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