GENERAL INFO

Title: 000209226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 1
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: -1167.46351657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3118 4.0232 -1.5055 4.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6034 -152.9884 -164.9643 -2.0769 5.1817 11.6842

JOB |

Energies

Energy Value Units
SCF Done: -1167.46352571 Eh
Zero-point correction 0.434918 Eh
Thermal correction to Energy 0.459487 Eh
Thermal correction to Enthalpy 0.460431 Eh
Thermal correction to Gibbs Free Energy 0.377203 Eh
Sum of electronic and zero-point Energies -1167.028608 Eh
Sum of electronic and thermal Energies -1167.004039 Eh
Sum of electronic and thermal Enthalpies -1167.003095 Eh
Sum of electronic and thermal Free Energies -1167.086322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6931 -3.2293 -2.6232 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7521 -147.7567 -171.5576 -1.8126 -4.8499 -6.8846

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