GENERAL INFO

Title: 000210076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.559346584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 -0.6511 0.1272 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7259 -76.7496 -81.1766 -0.2370 -1.6258 -0.2111

JOB |

Energies

Energy Value Units
SCF Done: -558.559420636 Eh
Zero-point correction 0.257934 Eh
Thermal correction to Energy 0.271571 Eh
Thermal correction to Enthalpy 0.272516 Eh
Thermal correction to Gibbs Free Energy 0.216487 Eh
Sum of electronic and zero-point Energies -558.301487 Eh
Sum of electronic and thermal Energies -558.287849 Eh
Sum of electronic and thermal Enthalpies -558.286905 Eh
Sum of electronic and thermal Free Energies -558.342933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3657 0.6086 -0.2437 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8357 -77.0593 -80.9087 0.6746 1.1716 -1.1665

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