GENERAL INFO

Title: 000211190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O
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: -499.700453285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 1.6903 -1.9523 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2857 -68.2659 -75.5314 0.1806 0.1791 2.1471

JOB |

Energies

Energy Value Units
SCF Done: -499.700418765 Eh
Zero-point correction 0.255913 Eh
Thermal correction to Energy 0.270698 Eh
Thermal correction to Enthalpy 0.271642 Eh
Thermal correction to Gibbs Free Energy 0.212751 Eh
Sum of electronic and zero-point Energies -499.444506 Eh
Sum of electronic and thermal Energies -499.429721 Eh
Sum of electronic and thermal Enthalpies -499.428777 Eh
Sum of electronic and thermal Free Energies -499.487668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.5723 -2.0486 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2792 -68.0701 -76.2531 0.1793 -0.1885 -1.9075

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