GENERAL INFO

Title: 000058286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 2 O 2
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: -692.561019719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2688 0.5729 -3.2072 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6604 -89.7141 -93.9816 -1.9317 -2.8929 -0.4898

JOB |

Energies

Energy Value Units
SCF Done: -692.561004420 Eh
Zero-point correction 0.341410 Eh
Thermal correction to Energy 0.361579 Eh
Thermal correction to Enthalpy 0.362523 Eh
Thermal correction to Gibbs Free Energy 0.288200 Eh
Sum of electronic and zero-point Energies -692.219594 Eh
Sum of electronic and thermal Energies -692.199425 Eh
Sum of electronic and thermal Enthalpies -692.198481 Eh
Sum of electronic and thermal Free Energies -692.272804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 0.7785 -3.1739 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6617 -89.7158 -93.6937 -1.6430 -3.1175 -0.3059

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