GENERAL INFO

Title: 000232185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139404
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: -1253.57162020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2094 0.9624 -0.5176 5.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2113 -109.3904 -152.8396 -5.5372 1.6593 1.3774

JOB |

Energies

Energy Value Units
SCF Done: -1253.57165364 Eh
Zero-point correction 0.290525 Eh
Thermal correction to Energy 0.313409 Eh
Thermal correction to Enthalpy 0.314353 Eh
Thermal correction to Gibbs Free Energy 0.234382 Eh
Sum of electronic and zero-point Energies -1253.281128 Eh
Sum of electronic and thermal Energies -1253.258245 Eh
Sum of electronic and thermal Enthalpies -1253.257301 Eh
Sum of electronic and thermal Free Energies -1253.337271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2278 -0.7447 -0.6666 5.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4174 -109.2382 -152.9278 -2.5989 -2.7485 -2.0782

Report data Creative Commons License
This HTML file Creative Commons License