GENERAL INFO

Title: 000053393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -578.146420450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9182 -4.1003 0.8364 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9436 -86.2573 -81.1087 -21.3882 4.5798 1.8373

JOB |

Energies

Energy Value Units
SCF Done: -578.146472469 Eh
Zero-point correction 0.310035 Eh
Thermal correction to Energy 0.327299 Eh
Thermal correction to Enthalpy 0.328243 Eh
Thermal correction to Gibbs Free Energy 0.262325 Eh
Sum of electronic and zero-point Energies -577.836437 Eh
Sum of electronic and thermal Energies -577.819173 Eh
Sum of electronic and thermal Enthalpies -577.818229 Eh
Sum of electronic and thermal Free Energies -577.884148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 -4.1952 -0.0422 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9883 -87.2687 -80.5958 -22.3142 -0.2338 0.0413

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