GENERAL INFO

Title: 000257974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O8
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: -1247.96401946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 6.0845 0.0010 6.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5001 -139.5916 -123.1045 0.0028 -16.5188 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1247.96401819 Eh
Zero-point correction 0.206864 Eh
Thermal correction to Energy 0.227540 Eh
Thermal correction to Enthalpy 0.228484 Eh
Thermal correction to Gibbs Free Energy 0.153927 Eh
Sum of electronic and zero-point Energies -1247.757154 Eh
Sum of electronic and thermal Energies -1247.736479 Eh
Sum of electronic and thermal Enthalpies -1247.735534 Eh
Sum of electronic and thermal Free Energies -1247.810091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.0842 0.0002 6.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2356 -140.0199 -125.3691 -0.0001 -18.9524 0.0003

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