GENERAL INFO

Title: 000053502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 5
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: -1321.81222932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4824 -0.2701 2.0071 2.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5210 -156.7831 -172.6196 -6.0787 11.0792 10.6865

JOB |

Energies

Energy Value Units
SCF Done: -1321.81215903 Eh
Zero-point correction 0.454298 Eh
Thermal correction to Energy 0.482389 Eh
Thermal correction to Enthalpy 0.483333 Eh
Thermal correction to Gibbs Free Energy 0.392038 Eh
Sum of electronic and zero-point Energies -1321.357861 Eh
Sum of electronic and thermal Energies -1321.329770 Eh
Sum of electronic and thermal Enthalpies -1321.328826 Eh
Sum of electronic and thermal Free Energies -1321.420121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7663 -1.0008 1.4760 2.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4630 -152.7527 -179.8561 2.0120 -8.7434 6.7575

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