GENERAL INFO

Title: 000258202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161184
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: -499.665950264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7031 -1.6155 1.2730 2.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7906 -68.5080 -67.0729 -2.0770 6.7286 0.6827

JOB |

Energies

Energy Value Units
SCF Done: -499.665974617 Eh
Zero-point correction 0.257138 Eh
Thermal correction to Energy 0.269919 Eh
Thermal correction to Enthalpy 0.270863 Eh
Thermal correction to Gibbs Free Energy 0.218134 Eh
Sum of electronic and zero-point Energies -499.408837 Eh
Sum of electronic and thermal Energies -499.396056 Eh
Sum of electronic and thermal Enthalpies -499.395112 Eh
Sum of electronic and thermal Free Energies -499.447840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7782 -1.6720 -1.1506 2.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5751 -68.7412 -67.2279 2.7995 6.4745 -0.9519

Report data Creative Commons License
This HTML file Creative Commons License