GENERAL INFO

Title: 000240662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O8
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: -1288.59479288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2896 5.5133 0.0430 5.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2080 -130.4699 -146.0420 2.1665 9.0744 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1288.59479033 Eh
Zero-point correction 0.257896 Eh
Thermal correction to Energy 0.281446 Eh
Thermal correction to Enthalpy 0.282390 Eh
Thermal correction to Gibbs Free Energy 0.200359 Eh
Sum of electronic and zero-point Energies -1288.336894 Eh
Sum of electronic and thermal Energies -1288.313345 Eh
Sum of electronic and thermal Enthalpies -1288.312401 Eh
Sum of electronic and thermal Free Energies -1288.394431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3221 -5.5054 0.0696 5.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1940 -130.4405 -144.9602 2.7381 -6.4446 -0.1602

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