GENERAL INFO

Title: 000250894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.167503372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0457 -2.1596 -2.3229 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7574 -92.1859 -106.2989 1.6320 -3.9851 -0.7926

JOB |

Energies

Energy Value Units
SCF Done: -691.167516341 Eh
Zero-point correction 0.307682 Eh
Thermal correction to Energy 0.324760 Eh
Thermal correction to Enthalpy 0.325704 Eh
Thermal correction to Gibbs Free Energy 0.261475 Eh
Sum of electronic and zero-point Energies -690.859834 Eh
Sum of electronic and thermal Energies -690.842756 Eh
Sum of electronic and thermal Enthalpies -690.841812 Eh
Sum of electronic and thermal Free Energies -690.906041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 2.4894 1.7449 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3428 -93.2031 -104.2441 0.5777 3.5912 -3.0851

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