GENERAL INFO

Title: 000243229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N2O6
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: -1251.04807170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5561 2.1417 -1.8101 8.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2218 -149.8476 -155.2951 9.9105 2.1972 17.2651

JOB |

Energies

Energy Value Units
SCF Done: -1251.04804475 Eh
Zero-point correction 0.245745 Eh
Thermal correction to Energy 0.265991 Eh
Thermal correction to Enthalpy 0.266935 Eh
Thermal correction to Gibbs Free Energy 0.193398 Eh
Sum of electronic and zero-point Energies -1250.802300 Eh
Sum of electronic and thermal Energies -1250.782054 Eh
Sum of electronic and thermal Enthalpies -1250.781110 Eh
Sum of electronic and thermal Free Energies -1250.854647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6561 -2.5097 -0.1878 8.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8753 -168.2966 -139.6251 -2.2883 -13.8847 -8.0611

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