GENERAL INFO

Title: 000187179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -653.289327629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0871 -1.7051 1.4635 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5519 -99.2192 -92.3267 -2.6565 1.4615 10.3207

JOB |

Energies

Energy Value Units
SCF Done: -653.289384037 Eh
Zero-point correction 0.314565 Eh
Thermal correction to Energy 0.332582 Eh
Thermal correction to Enthalpy 0.333526 Eh
Thermal correction to Gibbs Free Energy 0.266357 Eh
Sum of electronic and zero-point Energies -652.974819 Eh
Sum of electronic and thermal Energies -652.956803 Eh
Sum of electronic and thermal Enthalpies -652.955858 Eh
Sum of electronic and thermal Free Energies -653.023027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3686 -1.4177 1.3362 3.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5069 -96.8362 -93.9261 -4.8439 4.0258 10.3574

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