GENERAL INFO

Title: 000047892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.507924148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8013 -2.8712 0.7611 7.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0674 -65.1750 -93.6021 -1.5409 -4.6102 4.0448

JOB |

Energies

Energy Value Units
SCF Done: -691.507940258 Eh
Zero-point correction 0.319863 Eh
Thermal correction to Energy 0.337568 Eh
Thermal correction to Enthalpy 0.338512 Eh
Thermal correction to Gibbs Free Energy 0.271241 Eh
Sum of electronic and zero-point Energies -691.188077 Eh
Sum of electronic and thermal Energies -691.170372 Eh
Sum of electronic and thermal Enthalpies -691.169428 Eh
Sum of electronic and thermal Free Energies -691.236699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8431 -3.1583 0.6925 8.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8856 -64.9801 -93.4626 -2.5267 -4.4827 4.5227

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