GENERAL INFO

Title: 000043662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28153
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: -884.767903048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 -0.8388 -0.5777 1.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0048 -123.2495 -127.3065 -1.9167 3.5533 -1.7158

JOB |

Energies

Energy Value Units
SCF Done: -884.767844635 Eh
Zero-point correction 0.390302 Eh
Thermal correction to Energy 0.410126 Eh
Thermal correction to Enthalpy 0.411070 Eh
Thermal correction to Gibbs Free Energy 0.341754 Eh
Sum of electronic and zero-point Energies -884.377542 Eh
Sum of electronic and thermal Energies -884.357719 Eh
Sum of electronic and thermal Enthalpies -884.356775 Eh
Sum of electronic and thermal Free Energies -884.426091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 -0.4614 0.5522 1.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6267 -124.1775 -127.1601 1.6010 4.0639 0.6795

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