GENERAL INFO

Title: 000279701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175218
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: -917.588117636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 0.2615 -2.2746 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4966 -114.4590 -115.0683 -1.7671 0.6289 -2.8420

JOB |

Energies

Energy Value Units
SCF Done: -917.588111461 Eh
Zero-point correction 0.328724 Eh
Thermal correction to Energy 0.348429 Eh
Thermal correction to Enthalpy 0.349373 Eh
Thermal correction to Gibbs Free Energy 0.277916 Eh
Sum of electronic and zero-point Energies -917.259387 Eh
Sum of electronic and thermal Energies -917.239682 Eh
Sum of electronic and thermal Enthalpies -917.238738 Eh
Sum of electronic and thermal Free Energies -917.310195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 -1.1029 -2.0035 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4590 -112.6533 -116.5821 -1.3802 -1.2842 2.3392

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