GENERAL INFO

Title: 000216787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126083
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: -498.515974746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5892 1.2136 0.0563 1.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0828 -68.9940 -69.0191 -1.5744 0.6602 0.2036

JOB |

Energies

Energy Value Units
SCF Done: -498.515978159 Eh
Zero-point correction 0.233575 Eh
Thermal correction to Energy 0.245688 Eh
Thermal correction to Enthalpy 0.246632 Eh
Thermal correction to Gibbs Free Energy 0.196436 Eh
Sum of electronic and zero-point Energies -498.282403 Eh
Sum of electronic and thermal Energies -498.270290 Eh
Sum of electronic and thermal Enthalpies -498.269346 Eh
Sum of electronic and thermal Free Energies -498.319542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 -1.1807 0.0890 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2633 -68.8321 -69.0166 -2.1329 -0.4853 -0.2215

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