GENERAL INFO

Title: 000219404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128909
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: -576.949810289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9166 0.7370 0.1332 1.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9063 -76.9910 -81.5537 0.6607 -1.2771 -0.8203

JOB |

Energies

Energy Value Units
SCF Done: -576.949857644 Eh
Zero-point correction 0.291055 Eh
Thermal correction to Energy 0.305660 Eh
Thermal correction to Enthalpy 0.306605 Eh
Thermal correction to Gibbs Free Energy 0.249812 Eh
Sum of electronic and zero-point Energies -576.658802 Eh
Sum of electronic and thermal Energies -576.644197 Eh
Sum of electronic and thermal Enthalpies -576.643253 Eh
Sum of electronic and thermal Free Energies -576.700045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9723 0.6639 -0.1152 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7788 -77.1881 -81.5147 -0.7500 -1.3427 0.9516

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