GENERAL INFO

Title: 000289189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO9
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: -1507.07882096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 -1.9036 0.7689 2.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3576 -156.1117 -176.5992 20.7674 -9.0893 -2.7999

JOB |

Energies

Energy Value Units
SCF Done: -1507.07877700 Eh
Zero-point correction 0.428753 Eh
Thermal correction to Energy 0.460498 Eh
Thermal correction to Enthalpy 0.461442 Eh
Thermal correction to Gibbs Free Energy 0.360934 Eh
Sum of electronic and zero-point Energies -1506.650024 Eh
Sum of electronic and thermal Energies -1506.618279 Eh
Sum of electronic and thermal Enthalpies -1506.617335 Eh
Sum of electronic and thermal Free Energies -1506.717843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -2.8848 -0.3829 2.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3004 -144.7535 -177.0099 9.8355 -4.5812 2.6493

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