GENERAL INFO

Title: 000017024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 3
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: -752.876187032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 -2.3196 -3.2692 4.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3907 -112.2379 -107.6193 4.5638 -3.4230 0.4042

JOB |

Energies

Energy Value Units
SCF Done: -752.876173024 Eh
Zero-point correction 0.379568 Eh
Thermal correction to Energy 0.400311 Eh
Thermal correction to Enthalpy 0.401255 Eh
Thermal correction to Gibbs Free Energy 0.329164 Eh
Sum of electronic and zero-point Energies -752.496605 Eh
Sum of electronic and thermal Energies -752.475862 Eh
Sum of electronic and thermal Enthalpies -752.474918 Eh
Sum of electronic and thermal Free Energies -752.547009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 -0.8584 3.2932 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5931 -91.0171 -107.6326 3.7929 -0.5458 3.1668

Report data Creative Commons License
This HTML file Creative Commons License