GENERAL INFO

Title: 000258752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160821
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: -917.647166201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 3.2286 0.4584 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6410 -111.1552 -117.6967 -3.6736 -11.0615 -3.0940

JOB |

Energies

Energy Value Units
SCF Done: -917.647170523 Eh
Zero-point correction 0.331069 Eh
Thermal correction to Energy 0.350439 Eh
Thermal correction to Enthalpy 0.351383 Eh
Thermal correction to Gibbs Free Energy 0.280422 Eh
Sum of electronic and zero-point Energies -917.316102 Eh
Sum of electronic and thermal Energies -917.296732 Eh
Sum of electronic and thermal Enthalpies -917.295787 Eh
Sum of electronic and thermal Free Energies -917.366749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0799 2.8094 -1.7069 3.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0087 -110.0711 -119.0405 -0.9477 -11.4757 -0.0266

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