GENERAL INFO

Title: 000112363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.976168389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 4.0764 -2.1833 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6467 -120.1409 -124.0161 0.9504 7.2909 -2.6247

JOB |

Energies

Energy Value Units
SCF Done: -919.976172746 Eh
Zero-point correction 0.371800 Eh
Thermal correction to Energy 0.394282 Eh
Thermal correction to Enthalpy 0.395226 Eh
Thermal correction to Gibbs Free Energy 0.316652 Eh
Sum of electronic and zero-point Energies -919.604372 Eh
Sum of electronic and thermal Energies -919.581891 Eh
Sum of electronic and thermal Enthalpies -919.580947 Eh
Sum of electronic and thermal Free Energies -919.659520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 4.0846 -2.1787 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5929 -120.8000 -123.9486 1.7218 7.1036 -2.4201

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