GENERAL INFO

Title: 000026903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.583323989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -0.8044 -1.2291 1.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3090 -103.7378 -104.6425 -6.5252 -0.4482 6.6095

JOB |

Energies

Energy Value Units
SCF Done: -732.583313009 Eh
Zero-point correction 0.366089 Eh
Thermal correction to Energy 0.384594 Eh
Thermal correction to Enthalpy 0.385538 Eh
Thermal correction to Gibbs Free Energy 0.319296 Eh
Sum of electronic and zero-point Energies -732.217224 Eh
Sum of electronic and thermal Energies -732.198719 Eh
Sum of electronic and thermal Enthalpies -732.197775 Eh
Sum of electronic and thermal Free Energies -732.264017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0824 1.0069 1.1976 1.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9970 -110.0815 -102.2136 6.0917 3.1554 6.4013

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