GENERAL INFO

Title: 000235229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO6
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: -1280.31617819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6382 1.8717 -2.9599 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5809 -142.8783 -152.0865 4.4108 -4.0731 -9.2789

JOB |

Energies

Energy Value Units
SCF Done: -1280.31614251 Eh
Zero-point correction 0.395422 Eh
Thermal correction to Energy 0.421916 Eh
Thermal correction to Enthalpy 0.422861 Eh
Thermal correction to Gibbs Free Energy 0.338925 Eh
Sum of electronic and zero-point Energies -1279.920721 Eh
Sum of electronic and thermal Energies -1279.894226 Eh
Sum of electronic and thermal Enthalpies -1279.893282 Eh
Sum of electronic and thermal Free Energies -1279.977217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7915 2.8150 2.0300 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3094 -137.8597 -157.0990 -5.7826 -1.6362 3.5415

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