GENERAL INFO

Title: 000288850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O6
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: -1252.20531933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0096 0.0042 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6034 -154.2184 -168.4103 -0.0551 -52.5732 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1252.20527651 Eh
Zero-point correction 0.264271 Eh
Thermal correction to Energy 0.287196 Eh
Thermal correction to Enthalpy 0.288140 Eh
Thermal correction to Gibbs Free Energy 0.206347 Eh
Sum of electronic and zero-point Energies -1251.941005 Eh
Sum of electronic and thermal Energies -1251.918080 Eh
Sum of electronic and thermal Enthalpies -1251.917136 Eh
Sum of electronic and thermal Free Energies -1251.998929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -4.0096 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5651 -156.4534 -152.8566 58.8863 0.0008 0.0016

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