GENERAL INFO

Title: 000004045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1583
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: -919.948067737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 -0.2942 -1.5793 2.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7117 -123.5836 -126.6139 -6.1817 15.9279 -0.5556

JOB |

Energies

Energy Value Units
SCF Done: -919.948057940 Eh
Zero-point correction 0.371582 Eh
Thermal correction to Energy 0.393955 Eh
Thermal correction to Enthalpy 0.394899 Eh
Thermal correction to Gibbs Free Energy 0.316227 Eh
Sum of electronic and zero-point Energies -919.576476 Eh
Sum of electronic and thermal Energies -919.554103 Eh
Sum of electronic and thermal Enthalpies -919.553159 Eh
Sum of electronic and thermal Free Energies -919.631831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 1.4858 0.6700 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4184 -125.5170 -122.2585 16.5190 -7.5399 -2.0263

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