GENERAL INFO

Title: 000216112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO3
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: -1210.71347071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 -1.9812 0.4810 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2819 -162.5826 -160.2982 2.1388 -1.4063 2.4346

JOB |

Energies

Energy Value Units
SCF Done: -1210.71342723 Eh
Zero-point correction 0.475962 Eh
Thermal correction to Energy 0.502980 Eh
Thermal correction to Enthalpy 0.503924 Eh
Thermal correction to Gibbs Free Energy 0.412273 Eh
Sum of electronic and zero-point Energies -1210.237465 Eh
Sum of electronic and thermal Energies -1210.210447 Eh
Sum of electronic and thermal Enthalpies -1210.209503 Eh
Sum of electronic and thermal Free Energies -1210.301154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0305 1.6760 -0.5382 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5235 -161.9161 -160.6737 2.2405 -0.4613 2.8040

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