GENERAL INFO

Title: 000014689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9149
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: -884.785941991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2341 -1.8311 -3.4441 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1502 -132.7629 -129.8619 -13.4358 -7.2402 -11.5357

JOB |

Energies

Energy Value Units
SCF Done: -884.785883627 Eh
Zero-point correction 0.390793 Eh
Thermal correction to Energy 0.410898 Eh
Thermal correction to Enthalpy 0.411842 Eh
Thermal correction to Gibbs Free Energy 0.341383 Eh
Sum of electronic and zero-point Energies -884.395091 Eh
Sum of electronic and thermal Energies -884.374986 Eh
Sum of electronic and thermal Enthalpies -884.374041 Eh
Sum of electronic and thermal Free Energies -884.444500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3272 -1.9231 3.3303 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4407 -133.4221 -128.9695 14.3350 -7.5735 11.0677

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