GENERAL INFO

Title: 000065817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -730.559114323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 -0.7175 1.2904 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8142 -105.0828 -98.0634 -3.7307 -0.5273 3.3623

JOB |

Energies

Energy Value Units
SCF Done: -730.559096205 Eh
Zero-point correction 0.345772 Eh
Thermal correction to Energy 0.366231 Eh
Thermal correction to Enthalpy 0.367175 Eh
Thermal correction to Gibbs Free Energy 0.291679 Eh
Sum of electronic and zero-point Energies -730.213324 Eh
Sum of electronic and thermal Energies -730.192866 Eh
Sum of electronic and thermal Enthalpies -730.191921 Eh
Sum of electronic and thermal Free Energies -730.267417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9103 -0.3882 1.4317 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6219 -103.0698 -100.0091 -3.6268 0.0610 4.5468

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