GENERAL INFO

Title: 000090974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -884.806545543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7174 0.6739 0.1958 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8193 -121.4620 -134.9697 1.4257 -2.9547 -3.5695

JOB |

Energies

Energy Value Units
SCF Done: -884.806504374 Eh
Zero-point correction 0.393656 Eh
Thermal correction to Energy 0.411709 Eh
Thermal correction to Enthalpy 0.412654 Eh
Thermal correction to Gibbs Free Energy 0.346044 Eh
Sum of electronic and zero-point Energies -884.412849 Eh
Sum of electronic and thermal Energies -884.394795 Eh
Sum of electronic and thermal Enthalpies -884.393851 Eh
Sum of electronic and thermal Free Energies -884.460460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 0.6566 -0.2363 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8386 -121.0846 -135.3888 -1.6325 -2.8248 2.6894

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