GENERAL INFO

Title: 000162424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.513298563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 -0.8790 -0.4737 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8105 -83.5664 -84.3376 -1.2072 7.3867 -1.9316

JOB |

Energies

Energy Value Units
SCF Done: -632.513277176 Eh
Zero-point correction 0.240205 Eh
Thermal correction to Energy 0.254204 Eh
Thermal correction to Enthalpy 0.255148 Eh
Thermal correction to Gibbs Free Energy 0.197851 Eh
Sum of electronic and zero-point Energies -632.273072 Eh
Sum of electronic and thermal Energies -632.259073 Eh
Sum of electronic and thermal Enthalpies -632.258129 Eh
Sum of electronic and thermal Free Energies -632.315427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0654 -0.8417 -0.5405 1.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1421 -83.3290 -84.6341 -1.9102 7.1865 -1.8690

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