GENERAL INFO

Title: 000250617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.469872174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2361 -4.7513 0.1029 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3704 -105.7321 -112.5782 -2.1270 0.1113 -0.1536

JOB |

Energies

Energy Value Units
SCF Done: -768.469872491 Eh
Zero-point correction 0.340000 Eh
Thermal correction to Energy 0.359690 Eh
Thermal correction to Enthalpy 0.360634 Eh
Thermal correction to Gibbs Free Energy 0.288088 Eh
Sum of electronic and zero-point Energies -768.129872 Eh
Sum of electronic and thermal Energies -768.110183 Eh
Sum of electronic and thermal Enthalpies -768.109239 Eh
Sum of electronic and thermal Free Energies -768.181785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2319 -4.7526 -0.0016 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2031 -105.9130 -112.5818 3.8854 0.0344 0.0164

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