GENERAL INFO

Title: 000299346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO5
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: -1205.16682353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 2.3986 -1.6974 3.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1926 -138.9469 -155.6855 1.2713 10.3524 -7.3961

JOB |

Energies

Energy Value Units
SCF Done: -1205.16681358 Eh
Zero-point correction 0.389886 Eh
Thermal correction to Energy 0.416683 Eh
Thermal correction to Enthalpy 0.417628 Eh
Thermal correction to Gibbs Free Energy 0.331918 Eh
Sum of electronic and zero-point Energies -1204.776927 Eh
Sum of electronic and thermal Energies -1204.750130 Eh
Sum of electronic and thermal Enthalpies -1204.749186 Eh
Sum of electronic and thermal Free Energies -1204.834896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 -2.8864 -0.5190 3.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2911 -141.0523 -149.9035 8.9497 -11.5942 7.2666

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