GENERAL INFO

Title: 000081493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50020
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: -730.214262005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -0.8670 1.1406 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1467 -101.2867 -109.3086 -4.6302 2.8583 -0.3030

JOB |

Energies

Energy Value Units
SCF Done: -730.214252379 Eh
Zero-point correction 0.321249 Eh
Thermal correction to Energy 0.339390 Eh
Thermal correction to Enthalpy 0.340334 Eh
Thermal correction to Gibbs Free Energy 0.272552 Eh
Sum of electronic and zero-point Energies -729.893003 Eh
Sum of electronic and thermal Energies -729.874863 Eh
Sum of electronic and thermal Enthalpies -729.873919 Eh
Sum of electronic and thermal Free Energies -729.941700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6793 -0.9185 1.1254 1.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8001 -101.5621 -109.4407 -4.9756 2.7559 0.1010

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