GENERAL INFO

Title: 000090452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.388724133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0328 1.5830 -0.7846 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5928 -70.7939 -81.8902 -8.3089 1.1005 -1.4248

JOB |

Energies

Energy Value Units
SCF Done: -557.388720234 Eh
Zero-point correction 0.238250 Eh
Thermal correction to Energy 0.249936 Eh
Thermal correction to Enthalpy 0.250880 Eh
Thermal correction to Gibbs Free Energy 0.200625 Eh
Sum of electronic and zero-point Energies -557.150470 Eh
Sum of electronic and thermal Energies -557.138784 Eh
Sum of electronic and thermal Enthalpies -557.137840 Eh
Sum of electronic and thermal Free Energies -557.188095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0179 -1.5768 0.8340 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8338 -71.0054 -81.8501 8.4727 -1.3704 -1.6088

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