GENERAL INFO

Title: 000058584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -654.312936696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2009 2.1539 -3.6292 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5468 -90.8626 -97.0112 2.4228 -5.7826 2.7397

JOB |

Energies

Energy Value Units
SCF Done: -654.312949552 Eh
Zero-point correction 0.326421 Eh
Thermal correction to Energy 0.341455 Eh
Thermal correction to Enthalpy 0.342399 Eh
Thermal correction to Gibbs Free Energy 0.283091 Eh
Sum of electronic and zero-point Energies -653.986529 Eh
Sum of electronic and thermal Energies -653.971494 Eh
Sum of electronic and thermal Enthalpies -653.970550 Eh
Sum of electronic and thermal Free Energies -654.029859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 -0.5360 -4.2071 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1971 -89.8347 -98.6159 -0.1884 5.8195 0.2959

Report data Creative Commons License
This HTML file Creative Commons License