GENERAL INFO

Title: 000217814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.590244780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7242 0.5174 1.6584 1.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9054 -106.3645 -115.6917 1.1590 -7.4839 3.9890

JOB |

Energies

Energy Value Units
SCF Done: -843.590200385 Eh
Zero-point correction 0.347763 Eh
Thermal correction to Energy 0.366465 Eh
Thermal correction to Enthalpy 0.367409 Eh
Thermal correction to Gibbs Free Energy 0.301663 Eh
Sum of electronic and zero-point Energies -843.242437 Eh
Sum of electronic and thermal Energies -843.223735 Eh
Sum of electronic and thermal Enthalpies -843.222791 Eh
Sum of electronic and thermal Free Energies -843.288538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -0.4203 -1.6918 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9645 -107.0263 -115.1018 -1.5723 7.2630 4.6580

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