GENERAL INFO

Title: 000002218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -964.487363722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0396 -2.2247 1.1345 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1028 -145.8200 -144.8316 0.5409 -1.2939 2.0441

JOB |

Energies

Energy Value Units
SCF Done: -964.487330860 Eh
Zero-point correction 0.469401 Eh
Thermal correction to Energy 0.492902 Eh
Thermal correction to Enthalpy 0.493846 Eh
Thermal correction to Gibbs Free Energy 0.413961 Eh
Sum of electronic and zero-point Energies -964.017930 Eh
Sum of electronic and thermal Energies -963.994429 Eh
Sum of electronic and thermal Enthalpies -963.993484 Eh
Sum of electronic and thermal Free Energies -964.073370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 -2.7283 -0.7137 3.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7478 -146.2360 -143.9866 -2.8629 -1.6491 -1.4407

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