GENERAL INFO

Title: 000210426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122248
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: -578.232221128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9360 2.8856 1.6810 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2538 -84.8957 -83.9846 6.6737 -1.4875 -4.1618

JOB |

Energies

Energy Value Units
SCF Done: -578.232204147 Eh
Zero-point correction 0.312285 Eh
Thermal correction to Energy 0.329594 Eh
Thermal correction to Enthalpy 0.330539 Eh
Thermal correction to Gibbs Free Energy 0.264900 Eh
Sum of electronic and zero-point Energies -577.919920 Eh
Sum of electronic and thermal Energies -577.902610 Eh
Sum of electronic and thermal Enthalpies -577.901665 Eh
Sum of electronic and thermal Free Energies -577.967304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9802 -2.8214 1.7118 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7342 -84.9185 -83.9396 6.9527 1.4389 4.4625

Report data Creative Commons License
This HTML file Creative Commons License