GENERAL INFO

Title: 000246813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3
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: -917.522111866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1153 1.1780 2.0616 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6601 -128.7097 -123.4665 -2.5722 -2.1690 -3.0584

JOB |

Energies

Energy Value Units
SCF Done: -917.522113777 Eh
Zero-point correction 0.326787 Eh
Thermal correction to Energy 0.346252 Eh
Thermal correction to Enthalpy 0.347197 Eh
Thermal correction to Gibbs Free Energy 0.276189 Eh
Sum of electronic and zero-point Energies -917.195327 Eh
Sum of electronic and thermal Energies -917.175861 Eh
Sum of electronic and thermal Enthalpies -917.174917 Eh
Sum of electronic and thermal Free Energies -917.245925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1001 -1.1816 2.0750 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8976 -128.8459 -122.9468 -2.6403 3.1080 2.9781

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