GENERAL INFO

Title: 000074979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 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: -538.754746804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1302 -1.7813 -0.4550 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0787 -70.6147 -85.0594 0.5368 -5.1453 1.3441

JOB |

Energies

Energy Value Units
SCF Done: -538.754752027 Eh
Zero-point correction 0.269195 Eh
Thermal correction to Energy 0.284573 Eh
Thermal correction to Enthalpy 0.285517 Eh
Thermal correction to Gibbs Free Energy 0.228165 Eh
Sum of electronic and zero-point Energies -538.485557 Eh
Sum of electronic and thermal Energies -538.470179 Eh
Sum of electronic and thermal Enthalpies -538.469235 Eh
Sum of electronic and thermal Free Energies -538.526587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1413 1.7818 0.4501 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3960 -70.5552 -84.7503 -0.5740 5.6357 1.3120

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