GENERAL INFO

Title: 000010179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -985.357403910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6851 -1.2679 -1.2579 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2562 -82.0204 -104.4726 9.1881 -6.4524 0.0622

JOB |

Energies

Energy Value Units
SCF Done: -985.357404394 Eh
Zero-point correction 0.151960 Eh
Thermal correction to Energy 0.168306 Eh
Thermal correction to Enthalpy 0.169250 Eh
Thermal correction to Gibbs Free Energy 0.106930 Eh
Sum of electronic and zero-point Energies -985.205444 Eh
Sum of electronic and thermal Energies -985.189098 Eh
Sum of electronic and thermal Enthalpies -985.188154 Eh
Sum of electronic and thermal Free Energies -985.250474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 1.2271 -1.3276 3.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5407 -82.3392 -104.9716 9.4716 6.5232 -0.3039

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