GENERAL INFO

Title: 000219628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.248916791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 -0.6570 4.1027 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7752 -76.9683 -81.4225 -1.6342 -11.5160 7.1818

JOB |

Energies

Energy Value Units
SCF Done: -578.248892146 Eh
Zero-point correction 0.311380 Eh
Thermal correction to Energy 0.328603 Eh
Thermal correction to Enthalpy 0.329547 Eh
Thermal correction to Gibbs Free Energy 0.266040 Eh
Sum of electronic and zero-point Energies -577.937512 Eh
Sum of electronic and thermal Energies -577.920289 Eh
Sum of electronic and thermal Enthalpies -577.919345 Eh
Sum of electronic and thermal Free Energies -577.982852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 -0.4007 4.1333 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6685 -76.0878 -82.5655 -2.3044 -11.5582 6.9577

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