GENERAL INFO

Title: 000264712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O10
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: -1632.53446151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5485 -0.7253 -0.3162 6.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4965 -210.0625 -187.0205 -2.9778 -16.0813 11.1739

JOB |

Energies

Energy Value Units
SCF Done: -1632.53432453 Eh
Zero-point correction 0.362304 Eh
Thermal correction to Energy 0.391424 Eh
Thermal correction to Enthalpy 0.392368 Eh
Thermal correction to Gibbs Free Energy 0.296754 Eh
Sum of electronic and zero-point Energies -1632.172021 Eh
Sum of electronic and thermal Energies -1632.142901 Eh
Sum of electronic and thermal Enthalpies -1632.141957 Eh
Sum of electronic and thermal Free Energies -1632.237570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5670 -6.4584 -1.2177 6.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6482 -221.0878 -180.0385 -0.6860 1.4944 11.9278

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