GENERAL INFO

Title: 000068938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 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: -1226.79866618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9056 -0.1923 3.6756 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4193 -161.7337 -164.6428 -1.3167 21.5493 -6.3419

JOB |

Energies

Energy Value Units
SCF Done: -1226.79875863 Eh
Zero-point correction 0.466889 Eh
Thermal correction to Energy 0.492592 Eh
Thermal correction to Enthalpy 0.493536 Eh
Thermal correction to Gibbs Free Energy 0.407880 Eh
Sum of electronic and zero-point Energies -1226.331870 Eh
Sum of electronic and thermal Energies -1226.306166 Eh
Sum of electronic and thermal Enthalpies -1226.305222 Eh
Sum of electronic and thermal Free Energies -1226.390879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 0.2340 3.6837 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0581 -163.3055 -162.8369 1.7679 20.8631 -6.6150

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