GENERAL INFO

Title: 000211249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126404
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: -918.824020353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2852 2.0338 0.7673 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8916 -120.0296 -126.0291 -0.0314 0.5510 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -918.824016021 Eh
Zero-point correction 0.350427 Eh
Thermal correction to Energy 0.371418 Eh
Thermal correction to Enthalpy 0.372362 Eh
Thermal correction to Gibbs Free Energy 0.298873 Eh
Sum of electronic and zero-point Energies -918.473589 Eh
Sum of electronic and thermal Energies -918.452598 Eh
Sum of electronic and thermal Enthalpies -918.451654 Eh
Sum of electronic and thermal Free Energies -918.525143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5180 1.6178 -0.2336 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1765 -119.8362 -123.1471 -2.5516 -11.3575 1.0633

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