GENERAL INFO

Title: 000266668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O13
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: -1915.69720176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8810 -5.9004 -4.7157 9.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5776 -204.3289 -182.8257 -3.3919 8.1413 -7.3087

JOB |

Energies

Energy Value Units
SCF Done: -1915.69724482 Eh
Zero-point correction 0.430978 Eh
Thermal correction to Energy 0.466198 Eh
Thermal correction to Enthalpy 0.467143 Eh
Thermal correction to Gibbs Free Energy 0.358874 Eh
Sum of electronic and zero-point Energies -1915.266267 Eh
Sum of electronic and thermal Energies -1915.231046 Eh
Sum of electronic and thermal Enthalpies -1915.230102 Eh
Sum of electronic and thermal Free Energies -1915.338371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4344 5.8091 1.6187 9.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9029 -205.3530 -188.8812 21.3449 -14.7877 -8.4383

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