GENERAL INFO

Title: 000188181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 7
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: -1329.94512339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3082 10.9680 2.6751 11.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4622 -154.4766 -143.9908 -21.2766 -2.1779 5.8569

JOB |

Energies

Energy Value Units
SCF Done: -1329.94505398 Eh
Zero-point correction 0.318207 Eh
Thermal correction to Energy 0.341751 Eh
Thermal correction to Enthalpy 0.342695 Eh
Thermal correction to Gibbs Free Energy 0.264317 Eh
Sum of electronic and zero-point Energies -1329.626847 Eh
Sum of electronic and thermal Energies -1329.603303 Eh
Sum of electronic and thermal Enthalpies -1329.602359 Eh
Sum of electronic and thermal Free Energies -1329.680737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5529 11.4815 0.2522 11.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7844 -153.3748 -147.1602 -21.5786 4.0328 9.7887

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