GENERAL INFO

Title: 000292819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O2
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: -653.330492405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0365 -0.5158 -0.1418 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9438 -88.0896 -89.9047 -2.3549 -2.8355 2.0079

JOB |

Energies

Energy Value Units
SCF Done: -653.330500723 Eh
Zero-point correction 0.315484 Eh
Thermal correction to Energy 0.333536 Eh
Thermal correction to Enthalpy 0.334480 Eh
Thermal correction to Gibbs Free Energy 0.266773 Eh
Sum of electronic and zero-point Energies -653.015017 Eh
Sum of electronic and thermal Energies -652.996965 Eh
Sum of electronic and thermal Enthalpies -652.996021 Eh
Sum of electronic and thermal Free Energies -653.063728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0369 0.4924 0.2069 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0490 -88.2951 -89.4189 1.9281 3.8387 2.1535

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