GENERAL INFO

Title: 000298119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O8
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: -1404.96741013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1738 5.3208 0.2110 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5835 -190.3009 -156.7563 -0.7741 -0.1654 -1.3905

JOB |

Energies

Energy Value Units
SCF Done: -1404.96738925 Eh
Zero-point correction 0.318597 Eh
Thermal correction to Energy 0.344651 Eh
Thermal correction to Enthalpy 0.345596 Eh
Thermal correction to Gibbs Free Energy 0.256572 Eh
Sum of electronic and zero-point Energies -1404.648792 Eh
Sum of electronic and thermal Energies -1404.622738 Eh
Sum of electronic and thermal Enthalpies -1404.621794 Eh
Sum of electronic and thermal Free Energies -1404.710818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -5.3280 0.0164 5.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6111 -191.6629 -156.6983 -0.0021 0.2268 -0.0285

Report data Creative Commons License
This HTML file Creative Commons License