GENERAL INFO

Title: 000170640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102295
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: -558.579681239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 -2.2754 -0.8269 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6062 -75.5310 -81.7429 -7.0877 -0.0586 -0.2359

JOB |

Energies

Energy Value Units
SCF Done: -558.579683428 Eh
Zero-point correction 0.255295 Eh
Thermal correction to Energy 0.269913 Eh
Thermal correction to Enthalpy 0.270857 Eh
Thermal correction to Gibbs Free Energy 0.214592 Eh
Sum of electronic and zero-point Energies -558.324388 Eh
Sum of electronic and thermal Energies -558.309770 Eh
Sum of electronic and thermal Enthalpies -558.308826 Eh
Sum of electronic and thermal Free Energies -558.365092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 -2.3765 -0.5685 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9065 -76.7042 -81.5935 -6.9779 0.7871 -0.9099

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