GENERAL INFO

Title: 000094426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -725.828890258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 0.2583 0.5093 0.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9002 -89.1136 -94.8851 0.0298 -0.7437 -0.7761

JOB |

Energies

Energy Value Units
SCF Done: -725.828909979 Eh
Zero-point correction 0.265089 Eh
Thermal correction to Energy 0.279041 Eh
Thermal correction to Enthalpy 0.279985 Eh
Thermal correction to Gibbs Free Energy 0.223230 Eh
Sum of electronic and zero-point Energies -725.563821 Eh
Sum of electronic and thermal Energies -725.549869 Eh
Sum of electronic and thermal Enthalpies -725.548925 Eh
Sum of electronic and thermal Free Energies -725.605680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6132 -0.2922 -0.4945 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0279 -89.2611 -94.7401 -0.0332 0.7391 -1.1457

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