GENERAL INFO

Title: 000060442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45576
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: -578.209342581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 -0.9834 -4.0230 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5340 -80.5635 -86.7461 -0.3593 0.2292 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -578.209291763 Eh
Zero-point correction 0.309847 Eh
Thermal correction to Energy 0.326981 Eh
Thermal correction to Enthalpy 0.327925 Eh
Thermal correction to Gibbs Free Energy 0.263126 Eh
Sum of electronic and zero-point Energies -577.899444 Eh
Sum of electronic and thermal Energies -577.882311 Eh
Sum of electronic and thermal Enthalpies -577.881367 Eh
Sum of electronic and thermal Free Energies -577.946166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9362 -0.4049 4.1384 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5062 -80.7077 -86.8454 0.2541 0.3816 -0.8784

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