GENERAL INFO

Title: 000267765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O10
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: -1671.79195870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4917 -2.3160 1.3938 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6507 -184.1670 -192.8626 7.6555 15.1281 -4.2692

JOB |

Energies

Energy Value Units
SCF Done: -1671.79188233 Eh
Zero-point correction 0.389258 Eh
Thermal correction to Energy 0.419110 Eh
Thermal correction to Enthalpy 0.420054 Eh
Thermal correction to Gibbs Free Energy 0.323182 Eh
Sum of electronic and zero-point Energies -1671.402624 Eh
Sum of electronic and thermal Energies -1671.372772 Eh
Sum of electronic and thermal Enthalpies -1671.371828 Eh
Sum of electronic and thermal Free Energies -1671.468700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4741 2.1842 1.6087 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6089 -185.4209 -192.2685 8.3576 -15.0072 4.7457

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