GENERAL INFO

Title: 000298636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O6
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: -1332.16122571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9498 1.5119 2.1672 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5769 -134.0880 -167.1195 25.0846 4.0661 -1.1755

JOB |

Energies

Energy Value Units
SCF Done: -1332.16120513 Eh
Zero-point correction 0.344862 Eh
Thermal correction to Energy 0.371394 Eh
Thermal correction to Enthalpy 0.372338 Eh
Thermal correction to Gibbs Free Energy 0.284940 Eh
Sum of electronic and zero-point Energies -1331.816343 Eh
Sum of electronic and thermal Energies -1331.789811 Eh
Sum of electronic and thermal Enthalpies -1331.788867 Eh
Sum of electronic and thermal Free Energies -1331.876266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 3.6908 -1.3283 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4592 -165.9781 -165.2480 1.7085 1.2448 4.1967

Report data Creative Commons License
This HTML file Creative Commons License