GENERAL INFO

Title: 000288885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.923591925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9804 0.0796 -0.1780 0.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0676 -86.0206 -97.8651 -1.1438 1.5680 0.0828

JOB |

Energies

Energy Value Units
SCF Done: -689.923425126 Eh
Zero-point correction 0.287358 Eh
Thermal correction to Energy 0.301332 Eh
Thermal correction to Enthalpy 0.302276 Eh
Thermal correction to Gibbs Free Energy 0.246121 Eh
Sum of electronic and zero-point Energies -689.636067 Eh
Sum of electronic and thermal Energies -689.622093 Eh
Sum of electronic and thermal Enthalpies -689.621149 Eh
Sum of electronic and thermal Free Energies -689.677304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 0.0246 -0.2194 0.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3001 -86.4965 -97.4248 -0.9755 -2.1007 1.8862

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