GENERAL INFO

Title: 000289282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183514
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: -917.620033887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3492 -0.1085 -1.4835 3.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3705 -114.9660 -121.3287 11.6577 11.7430 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -917.620037301 Eh
Zero-point correction 0.328672 Eh
Thermal correction to Energy 0.348954 Eh
Thermal correction to Enthalpy 0.349898 Eh
Thermal correction to Gibbs Free Energy 0.276689 Eh
Sum of electronic and zero-point Energies -917.291366 Eh
Sum of electronic and thermal Energies -917.271084 Eh
Sum of electronic and thermal Enthalpies -917.270140 Eh
Sum of electronic and thermal Free Energies -917.343349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3655 0.6075 1.3183 3.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7865 -117.6347 -119.7997 -14.6183 -5.5611 -2.7976

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