GENERAL INFO

Title: 000209868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1056.65652188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -0.0539 0.1907 0.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1819 -157.3233 -161.6952 15.9321 -8.8282 -0.2489

JOB |

Energies

Energy Value Units
SCF Done: -1056.65650720 Eh
Zero-point correction 0.468329 Eh
Thermal correction to Energy 0.493583 Eh
Thermal correction to Enthalpy 0.494527 Eh
Thermal correction to Gibbs Free Energy 0.407258 Eh
Sum of electronic and zero-point Energies -1056.188178 Eh
Sum of electronic and thermal Energies -1056.162924 Eh
Sum of electronic and thermal Enthalpies -1056.161980 Eh
Sum of electronic and thermal Free Energies -1056.249249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 -0.0779 -0.1936 0.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8484 -158.4406 -161.7415 -15.2045 -8.9868 -0.0668

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