GENERAL INFO

Title: 000027252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -653.056890431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4452 0.2413 2.9046 3.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7127 -88.3062 -95.9987 1.6127 -11.8555 1.2525

JOB |

Energies

Energy Value Units
SCF Done: -653.056811616 Eh
Zero-point correction 0.301060 Eh
Thermal correction to Energy 0.318550 Eh
Thermal correction to Enthalpy 0.319494 Eh
Thermal correction to Gibbs Free Energy 0.250041 Eh
Sum of electronic and zero-point Energies -652.755752 Eh
Sum of electronic and thermal Energies -652.738262 Eh
Sum of electronic and thermal Enthalpies -652.737318 Eh
Sum of electronic and thermal Free Energies -652.806771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4495 0.3675 -2.8884 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3222 -89.3182 -94.5518 -4.3974 10.8138 3.2798

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