GENERAL INFO

Title: 000282398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.505962542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 0.5594 2.2314 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8314 -64.6638 -68.5557 0.9074 10.6049 -3.1337

JOB |

Energies

Energy Value Units
SCF Done: -498.505908145 Eh
Zero-point correction 0.233862 Eh
Thermal correction to Energy 0.246462 Eh
Thermal correction to Enthalpy 0.247406 Eh
Thermal correction to Gibbs Free Energy 0.195711 Eh
Sum of electronic and zero-point Energies -498.272046 Eh
Sum of electronic and thermal Energies -498.259446 Eh
Sum of electronic and thermal Enthalpies -498.258502 Eh
Sum of electronic and thermal Free Energies -498.310197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7505 0.8437 -2.1141 4.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3719 -64.6455 -66.9042 -1.8625 8.9735 3.5805

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