GENERAL INFO

Title: 000218534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3
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: -918.726140082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5239 -2.4748 -1.3854 6.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8595 -126.3839 -117.9488 -7.1705 2.9087 4.1789

JOB |

Energies

Energy Value Units
SCF Done: -918.726071046 Eh
Zero-point correction 0.349283 Eh
Thermal correction to Energy 0.370781 Eh
Thermal correction to Enthalpy 0.371725 Eh
Thermal correction to Gibbs Free Energy 0.294495 Eh
Sum of electronic and zero-point Energies -918.376788 Eh
Sum of electronic and thermal Energies -918.355290 Eh
Sum of electronic and thermal Enthalpies -918.354346 Eh
Sum of electronic and thermal Free Energies -918.431576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5894 2.4249 1.1984 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6196 -126.2167 -118.6035 7.0384 -3.4859 4.9126

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