GENERAL INFO

Title: 000299100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO3
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: -1211.94445755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8084 0.3609 0.3520 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7711 -155.9857 -167.4217 2.7715 -3.5734 -3.6324

JOB |

Energies

Energy Value Units
SCF Done: -1211.94432973 Eh
Zero-point correction 0.497059 Eh
Thermal correction to Energy 0.524886 Eh
Thermal correction to Enthalpy 0.525830 Eh
Thermal correction to Gibbs Free Energy 0.434181 Eh
Sum of electronic and zero-point Energies -1211.447270 Eh
Sum of electronic and thermal Energies -1211.419444 Eh
Sum of electronic and thermal Enthalpies -1211.418499 Eh
Sum of electronic and thermal Free Energies -1211.510148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7275 -0.7402 0.4038 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2392 -156.7021 -167.4624 2.9825 3.9762 2.9632

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