GENERAL INFO

Title: 000023752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -573.679333896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0006 0.0292 0.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5429 -81.1152 -72.7754 15.8708 0.0062 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -573.679343849 Eh
Zero-point correction 0.236844 Eh
Thermal correction to Energy 0.251434 Eh
Thermal correction to Enthalpy 0.252378 Eh
Thermal correction to Gibbs Free Energy 0.193509 Eh
Sum of electronic and zero-point Energies -573.442500 Eh
Sum of electronic and thermal Energies -573.427910 Eh
Sum of electronic and thermal Enthalpies -573.426966 Eh
Sum of electronic and thermal Free Energies -573.485835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0006 0.0292 0.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7842 -81.8737 -72.7756 15.1287 0.0103 0.0020

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