GENERAL INFO

Title: 000073433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44030
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: -653.298356945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -0.0672 0.0539 0.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4861 -82.4615 -88.6495 12.3674 -13.3307 -0.3488

JOB |

Energies

Energy Value Units
SCF Done: -653.298342122 Eh
Zero-point correction 0.316997 Eh
Thermal correction to Energy 0.333909 Eh
Thermal correction to Enthalpy 0.334853 Eh
Thermal correction to Gibbs Free Energy 0.272295 Eh
Sum of electronic and zero-point Energies -652.981345 Eh
Sum of electronic and thermal Energies -652.964433 Eh
Sum of electronic and thermal Enthalpies -652.963489 Eh
Sum of electronic and thermal Free Energies -653.026047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 0.0658 -0.0563 0.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1473 -82.4472 -89.0017 -12.0822 13.5792 -0.3329

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