GENERAL INFO

Title: 000225006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6
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: -1253.40626616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2560 6.4774 0.7976 6.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6327 -142.1291 -153.8795 -0.3710 -9.2835 -0.8231

JOB |

Energies

Energy Value Units
SCF Done: -1253.40626603 Eh
Zero-point correction 0.284917 Eh
Thermal correction to Energy 0.308513 Eh
Thermal correction to Enthalpy 0.309458 Eh
Thermal correction to Gibbs Free Energy 0.228521 Eh
Sum of electronic and zero-point Energies -1253.121349 Eh
Sum of electronic and thermal Energies -1253.097753 Eh
Sum of electronic and thermal Enthalpies -1253.096808 Eh
Sum of electronic and thermal Free Energies -1253.177745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1174 -6.5267 0.2211 6.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0003 -146.4244 -153.1316 3.1453 10.1165 -1.4644

Report data Creative Commons License
This HTML file Creative Commons License