GENERAL INFO

Title: 000128299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 1
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: -578.228167073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 -2.6395 2.4357 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1924 -85.9261 -83.7606 5.5268 -2.5370 -2.0149

JOB |

Energies

Energy Value Units
SCF Done: -578.228138346 Eh
Zero-point correction 0.311542 Eh
Thermal correction to Energy 0.328717 Eh
Thermal correction to Enthalpy 0.329661 Eh
Thermal correction to Gibbs Free Energy 0.265914 Eh
Sum of electronic and zero-point Energies -577.916596 Eh
Sum of electronic and thermal Energies -577.899422 Eh
Sum of electronic and thermal Enthalpies -577.898478 Eh
Sum of electronic and thermal Free Energies -577.962224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4434 2.7075 -2.3775 3.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9257 -86.1700 -83.8941 -5.6769 2.5938 -1.9387

Report data Creative Commons License
This HTML file Creative Commons License