GENERAL INFO

Title: 000025393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17561
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: -885.981305363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0439 -0.5624 -0.7796 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4171 -130.6228 -125.0208 3.3439 10.4110 1.7740

JOB |

Energies

Energy Value Units
SCF Done: -885.981342318 Eh
Zero-point correction 0.411486 Eh
Thermal correction to Energy 0.433028 Eh
Thermal correction to Enthalpy 0.433972 Eh
Thermal correction to Gibbs Free Energy 0.360100 Eh
Sum of electronic and zero-point Energies -885.569857 Eh
Sum of electronic and thermal Energies -885.548314 Eh
Sum of electronic and thermal Enthalpies -885.547370 Eh
Sum of electronic and thermal Free Energies -885.621243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0596 -0.4842 0.8096 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5622 -129.8487 -126.0853 -4.0329 10.3780 -2.6808

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