GENERAL INFO

Title: 000153438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 O 5
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: -835.984836260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1482 6.5990 -0.0012 6.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4517 -94.7403 -97.2605 4.8141 0.0050 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -835.984836779 Eh
Zero-point correction 0.153117 Eh
Thermal correction to Energy 0.166021 Eh
Thermal correction to Enthalpy 0.166965 Eh
Thermal correction to Gibbs Free Energy 0.113115 Eh
Sum of electronic and zero-point Energies -835.831720 Eh
Sum of electronic and thermal Energies -835.818816 Eh
Sum of electronic and thermal Enthalpies -835.817872 Eh
Sum of electronic and thermal Free Energies -835.871722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1832 6.5875 0.0000 6.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8087 -94.5276 -97.2605 -5.1812 0.0050 0.0010

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