GENERAL INFO

Title: 000199231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118942
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: -725.824545388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -1.9149 -2.1931 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0676 -101.5239 -96.2583 9.0322 -2.7952 7.8617

JOB |

Energies

Energy Value Units
SCF Done: -725.824493314 Eh
Zero-point correction 0.262107 Eh
Thermal correction to Energy 0.278181 Eh
Thermal correction to Enthalpy 0.279125 Eh
Thermal correction to Gibbs Free Energy 0.213648 Eh
Sum of electronic and zero-point Energies -725.562387 Eh
Sum of electronic and thermal Energies -725.546312 Eh
Sum of electronic and thermal Enthalpies -725.545368 Eh
Sum of electronic and thermal Free Energies -725.610845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3964 1.7496 2.3098 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4821 -102.6031 -95.1912 -9.8896 3.1137 6.6168

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