GENERAL INFO

Title: 000283065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO2
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: -1135.58170512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0018 0.4581 0.4148 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3373 -141.9917 -161.8576 -3.2625 3.3882 5.9885

JOB |

Energies

Energy Value Units
SCF Done: -1135.58154618 Eh
Zero-point correction 0.471126 Eh
Thermal correction to Energy 0.496916 Eh
Thermal correction to Enthalpy 0.497860 Eh
Thermal correction to Gibbs Free Energy 0.414246 Eh
Sum of electronic and zero-point Energies -1135.110421 Eh
Sum of electronic and thermal Energies -1135.084630 Eh
Sum of electronic and thermal Enthalpies -1135.083686 Eh
Sum of electronic and thermal Free Energies -1135.167300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9583 -0.8021 -0.4179 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2378 -142.4726 -161.4321 -3.4508 4.8601 -5.6557

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