GENERAL INFO

Title: 000014326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.953048770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5437 -0.1292 -0.4961 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4137 -69.5299 -67.8852 0.1959 -4.3271 0.0605

JOB |

Energies

Energy Value Units
SCF Done: -558.953027623 Eh
Zero-point correction 0.271444 Eh
Thermal correction to Energy 0.285295 Eh
Thermal correction to Enthalpy 0.286239 Eh
Thermal correction to Gibbs Free Energy 0.231658 Eh
Sum of electronic and zero-point Energies -558.681584 Eh
Sum of electronic and thermal Energies -558.667733 Eh
Sum of electronic and thermal Enthalpies -558.666789 Eh
Sum of electronic and thermal Free Energies -558.721369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1425 -0.0191 0.7745 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9697 -69.5325 -67.8139 -0.1511 4.1788 -0.0945

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