GENERAL INFO

Title: 000176558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 O 4
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: -760.781416949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1539 -5.7165 -0.0015 8.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0902 -89.4667 -91.9958 19.0696 0.0058 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -760.781417192 Eh
Zero-point correction 0.148984 Eh
Thermal correction to Energy 0.160911 Eh
Thermal correction to Enthalpy 0.161855 Eh
Thermal correction to Gibbs Free Energy 0.110260 Eh
Sum of electronic and zero-point Energies -760.632433 Eh
Sum of electronic and thermal Energies -760.620506 Eh
Sum of electronic and thermal Enthalpies -760.619562 Eh
Sum of electronic and thermal Free Energies -760.671157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1213 5.7513 0.0015 8.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1702 -89.5860 -91.9958 -18.7124 -0.0078 -0.0010

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