GENERAL INFO

Title: 000021447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -499.644847766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6975 4.3010 1.9404 4.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8575 -77.5661 -72.9876 -0.4101 -0.5269 -7.2806

JOB |

Energies

Energy Value Units
SCF Done: -499.644861546 Eh
Zero-point correction 0.254235 Eh
Thermal correction to Energy 0.268282 Eh
Thermal correction to Enthalpy 0.269226 Eh
Thermal correction to Gibbs Free Energy 0.213940 Eh
Sum of electronic and zero-point Energies -499.390626 Eh
Sum of electronic and thermal Energies -499.376580 Eh
Sum of electronic and thermal Enthalpies -499.375636 Eh
Sum of electronic and thermal Free Energies -499.430922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6354 -4.4657 -0.3633 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0808 -80.7565 -68.0388 -4.2648 0.6829 1.0214

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