GENERAL INFO

Title: 000257062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
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: -577.050310808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2681 1.1304 -0.4599 5.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5541 -73.7680 -81.7220 -7.0472 1.5932 -0.5824

JOB |

Energies

Energy Value Units
SCF Done: -577.050327031 Eh
Zero-point correction 0.292622 Eh
Thermal correction to Energy 0.307631 Eh
Thermal correction to Enthalpy 0.308575 Eh
Thermal correction to Gibbs Free Energy 0.250191 Eh
Sum of electronic and zero-point Energies -576.757705 Eh
Sum of electronic and thermal Energies -576.742696 Eh
Sum of electronic and thermal Enthalpies -576.741752 Eh
Sum of electronic and thermal Free Energies -576.800136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2597 1.2043 -0.3547 5.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6480 -73.9118 -81.7304 -7.7215 0.9244 -0.2438

Report data Creative Commons License
This HTML file Creative Commons License