GENERAL INFO

Title: 000094500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61730
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: -558.590139462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0465 -1.6356 0.2641 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1806 -75.1472 -83.9222 -1.6178 0.2175 -1.5170

JOB |

Energies

Energy Value Units
SCF Done: -558.590182620 Eh
Zero-point correction 0.257727 Eh
Thermal correction to Energy 0.272170 Eh
Thermal correction to Enthalpy 0.273114 Eh
Thermal correction to Gibbs Free Energy 0.215600 Eh
Sum of electronic and zero-point Energies -558.332455 Eh
Sum of electronic and thermal Energies -558.318013 Eh
Sum of electronic and thermal Enthalpies -558.317069 Eh
Sum of electronic and thermal Free Energies -558.374583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0439 -1.6583 -0.0133 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8166 -74.9628 -84.1776 -1.9295 -0.2035 -0.1691

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