GENERAL INFO

Title: 000029852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.466462930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8631 -3.9617 0.7276 4.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2870 -72.0505 -82.9754 4.4150 -0.1549 -0.6621

JOB |

Energies

Energy Value Units
SCF Done: -573.466443119 Eh
Zero-point correction 0.224549 Eh
Thermal correction to Energy 0.237815 Eh
Thermal correction to Enthalpy 0.238759 Eh
Thermal correction to Gibbs Free Energy 0.183949 Eh
Sum of electronic and zero-point Energies -573.241894 Eh
Sum of electronic and thermal Energies -573.228628 Eh
Sum of electronic and thermal Enthalpies -573.227684 Eh
Sum of electronic and thermal Free Energies -573.282494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9158 -3.8742 1.0080 4.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9930 -72.4874 -82.8348 3.4111 -0.3120 -1.3836

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