GENERAL INFO

Title: 000017767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -885.972189619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8705 -2.6507 1.4910 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1868 -139.2085 -128.4338 3.0430 -4.7322 7.1095

JOB |

Energies

Energy Value Units
SCF Done: -885.972135642 Eh
Zero-point correction 0.408791 Eh
Thermal correction to Energy 0.431709 Eh
Thermal correction to Enthalpy 0.432653 Eh
Thermal correction to Gibbs Free Energy 0.355996 Eh
Sum of electronic and zero-point Energies -885.563345 Eh
Sum of electronic and thermal Energies -885.540427 Eh
Sum of electronic and thermal Enthalpies -885.539482 Eh
Sum of electronic and thermal Free Energies -885.616140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6981 -2.6812 -1.6367 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5835 -139.3464 -129.2328 -1.8469 -4.5015 -7.2059

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