GENERAL INFO

Title: 000023626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15959
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: -557.337343185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 -0.5839 2.7818 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8940 -72.6027 -79.6527 3.0413 -14.5600 2.6165

JOB |

Energies

Energy Value Units
SCF Done: -557.337336143 Eh
Zero-point correction 0.236160 Eh
Thermal correction to Energy 0.248692 Eh
Thermal correction to Enthalpy 0.249636 Eh
Thermal correction to Gibbs Free Energy 0.195626 Eh
Sum of electronic and zero-point Energies -557.101176 Eh
Sum of electronic and thermal Energies -557.088644 Eh
Sum of electronic and thermal Enthalpies -557.087700 Eh
Sum of electronic and thermal Free Energies -557.141710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0879 0.5653 2.7893 3.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3061 -72.4811 -79.9605 2.6241 14.0551 -2.3292

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