GENERAL INFO

Title: 000281986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO5
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: -1206.38868868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2820 1.5182 4.1763 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2975 -152.6159 -155.4168 -7.3124 -3.5055 -12.1375

JOB |

Energies

Energy Value Units
SCF Done: -1206.38885033 Eh
Zero-point correction 0.415502 Eh
Thermal correction to Energy 0.441044 Eh
Thermal correction to Enthalpy 0.441988 Eh
Thermal correction to Gibbs Free Energy 0.361297 Eh
Sum of electronic and zero-point Energies -1205.973348 Eh
Sum of electronic and thermal Energies -1205.947806 Eh
Sum of electronic and thermal Enthalpies -1205.946862 Eh
Sum of electronic and thermal Free Energies -1206.027553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0766 -1.0626 4.4181 4.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0717 -150.0286 -158.1521 -4.8644 1.8327 11.5803

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