GENERAL INFO

Title: 000298974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32N2
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: -1041.78982817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3661 2.9342 -2.6402 4.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4454 -161.6723 -151.2622 -5.4882 6.6873 8.9831

JOB |

Energies

Energy Value Units
SCF Done: -1041.78971317 Eh
Zero-point correction 0.501632 Eh
Thermal correction to Energy 0.526539 Eh
Thermal correction to Enthalpy 0.527483 Eh
Thermal correction to Gibbs Free Energy 0.445757 Eh
Sum of electronic and zero-point Energies -1041.288081 Eh
Sum of electronic and thermal Energies -1041.263174 Eh
Sum of electronic and thermal Enthalpies -1041.262230 Eh
Sum of electronic and thermal Free Energies -1041.343956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6615 2.5537 -2.8567 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9972 -158.7114 -152.8771 -5.3295 8.2125 8.8919

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