GENERAL INFO

Title: 000214798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O3
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: -935.990832490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8219 -3.4292 0.9156 5.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9072 -141.1035 -121.2072 19.5453 2.7657 -7.2103

JOB |

Energies

Energy Value Units
SCF Done: -935.990740703 Eh
Zero-point correction 0.361105 Eh
Thermal correction to Energy 0.381872 Eh
Thermal correction to Enthalpy 0.382817 Eh
Thermal correction to Gibbs Free Energy 0.308670 Eh
Sum of electronic and zero-point Energies -935.629635 Eh
Sum of electronic and thermal Energies -935.608868 Eh
Sum of electronic and thermal Enthalpies -935.607924 Eh
Sum of electronic and thermal Free Energies -935.682070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1796 -2.7971 -1.0967 5.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7617 -136.0281 -120.1844 -22.1915 3.3511 6.4788

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