GENERAL INFO

Title: 000097509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 8
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: -1247.96534575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0043 -0.3137 0.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4663 -123.9472 -121.8331 5.7296 0.2032 -0.1070

JOB |

Energies

Energy Value Units
SCF Done: -1247.96534751 Eh
Zero-point correction 0.206823 Eh
Thermal correction to Energy 0.227470 Eh
Thermal correction to Enthalpy 0.228414 Eh
Thermal correction to Gibbs Free Energy 0.154359 Eh
Sum of electronic and zero-point Energies -1247.758525 Eh
Sum of electronic and thermal Energies -1247.737877 Eh
Sum of electronic and thermal Enthalpies -1247.736933 Eh
Sum of electronic and thermal Free Energies -1247.810989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.3135 -0.0078 0.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1166 -121.8508 -124.3023 -0.0328 7.8299 0.0221

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