GENERAL INFO

Title: 000239725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153729
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: -499.651020740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0742 -1.0798 0.2609 2.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6504 -63.8887 -71.3040 7.4582 2.1666 1.5349

JOB |

Energies

Energy Value Units
SCF Done: -499.650978210 Eh
Zero-point correction 0.258210 Eh
Thermal correction to Energy 0.270708 Eh
Thermal correction to Enthalpy 0.271652 Eh
Thermal correction to Gibbs Free Energy 0.219371 Eh
Sum of electronic and zero-point Energies -499.392768 Eh
Sum of electronic and thermal Energies -499.380270 Eh
Sum of electronic and thermal Enthalpies -499.379326 Eh
Sum of electronic and thermal Free Energies -499.431607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -1.1123 0.0262 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9096 -64.3420 -71.3967 7.4334 3.2303 1.6307

Report data Creative Commons License
This HTML file Creative Commons License