GENERAL INFO

Title: 000110979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.213662484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9117 1.7563 -0.1862 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7153 -102.9957 -111.3754 2.1285 -1.4441 3.5327

JOB |

Energies

Energy Value Units
SCF Done: -730.213651453 Eh
Zero-point correction 0.321907 Eh
Thermal correction to Energy 0.339338 Eh
Thermal correction to Enthalpy 0.340282 Eh
Thermal correction to Gibbs Free Energy 0.275721 Eh
Sum of electronic and zero-point Energies -729.891745 Eh
Sum of electronic and thermal Energies -729.874313 Eh
Sum of electronic and thermal Enthalpies -729.873369 Eh
Sum of electronic and thermal Free Energies -729.937930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9718 -1.6854 0.2101 2.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2202 -103.3023 -111.4501 -1.5875 1.3201 3.5146

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