GENERAL INFO

Title: 000059024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -922.876152133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6681 1.3328 0.5242 1.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7657 -124.4331 -130.0729 7.9108 2.8223 8.1078

JOB |

Energies

Energy Value Units
SCF Done: -922.876264812 Eh
Zero-point correction 0.398789 Eh
Thermal correction to Energy 0.418491 Eh
Thermal correction to Enthalpy 0.419435 Eh
Thermal correction to Gibbs Free Energy 0.347857 Eh
Sum of electronic and zero-point Energies -922.477476 Eh
Sum of electronic and thermal Energies -922.457774 Eh
Sum of electronic and thermal Enthalpies -922.456830 Eh
Sum of electronic and thermal Free Energies -922.528408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6932 -1.4110 -0.1600 1.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3964 -121.1440 -133.6190 -8.9125 -1.1645 5.4493

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