GENERAL INFO

Title: 000187769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111286
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: -730.205871447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4868 -1.6430 0.3877 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1706 -94.8360 -110.8893 -0.9720 -2.2101 0.2724

JOB |

Energies

Energy Value Units
SCF Done: -730.205874820 Eh
Zero-point correction 0.324952 Eh
Thermal correction to Energy 0.340573 Eh
Thermal correction to Enthalpy 0.341517 Eh
Thermal correction to Gibbs Free Energy 0.283212 Eh
Sum of electronic and zero-point Energies -729.880923 Eh
Sum of electronic and thermal Energies -729.865302 Eh
Sum of electronic and thermal Enthalpies -729.864357 Eh
Sum of electronic and thermal Free Energies -729.922663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4818 1.6414 -0.4123 2.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5030 -94.9651 -110.9077 1.3186 2.1375 -0.0069

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