GENERAL INFO

Title: 000106514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3
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: -1093.48416495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -0.0610 -0.7886 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0276 -156.4922 -157.2741 -0.3891 0.0658 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1093.48401465 Eh
Zero-point correction 0.450809 Eh
Thermal correction to Energy 0.474515 Eh
Thermal correction to Enthalpy 0.475459 Eh
Thermal correction to Gibbs Free Energy 0.397152 Eh
Sum of electronic and zero-point Energies -1093.033206 Eh
Sum of electronic and thermal Energies -1093.009499 Eh
Sum of electronic and thermal Enthalpies -1093.008555 Eh
Sum of electronic and thermal Free Energies -1093.086862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 -0.0908 -0.7884 0.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0475 -156.4799 -157.1436 0.4187 0.0598 0.0562

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