GENERAL INFO

Title: 000022586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -687.609545497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3916 1.2013 -0.9302 2.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4623 -85.4136 -99.5701 11.4746 -9.5167 -0.9025

JOB |

Energies

Energy Value Units
SCF Done: -687.609556689 Eh
Zero-point correction 0.240905 Eh
Thermal correction to Energy 0.256098 Eh
Thermal correction to Enthalpy 0.257042 Eh
Thermal correction to Gibbs Free Energy 0.198750 Eh
Sum of electronic and zero-point Energies -687.368652 Eh
Sum of electronic and thermal Energies -687.353459 Eh
Sum of electronic and thermal Enthalpies -687.352514 Eh
Sum of electronic and thermal Free Energies -687.410806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3661 -1.2602 0.9175 2.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1103 -85.6264 -99.7578 -11.3294 9.1144 -0.3730

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