GENERAL INFO

Title: 000180201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.214507648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2615 -0.6810 2.2986 7.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4862 -92.4844 -95.8391 2.7934 -7.0676 -1.5280

JOB |

Energies

Energy Value Units
SCF Done: -691.214488877 Eh
Zero-point correction 0.308037 Eh
Thermal correction to Energy 0.325787 Eh
Thermal correction to Enthalpy 0.326731 Eh
Thermal correction to Gibbs Free Energy 0.258955 Eh
Sum of electronic and zero-point Energies -690.906452 Eh
Sum of electronic and thermal Energies -690.888702 Eh
Sum of electronic and thermal Enthalpies -690.887758 Eh
Sum of electronic and thermal Free Energies -690.955533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3795 0.7728 -1.8485 7.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0153 -92.6408 -94.4734 -3.1057 3.9698 -1.8095

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