GENERAL INFO

Title: 000006961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3214
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: -985.348956171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.5744 -3.2329 4.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2655 -91.3237 -108.0946 0.0083 -0.0090 -9.7877

JOB |

Energies

Energy Value Units
SCF Done: -985.348959820 Eh
Zero-point correction 0.151624 Eh
Thermal correction to Energy 0.168157 Eh
Thermal correction to Enthalpy 0.169101 Eh
Thermal correction to Gibbs Free Energy 0.105404 Eh
Sum of electronic and zero-point Energies -985.197336 Eh
Sum of electronic and thermal Energies -985.180803 Eh
Sum of electronic and thermal Enthalpies -985.179859 Eh
Sum of electronic and thermal Free Energies -985.243556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 3.7875 2.9806 4.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2655 -92.6310 -107.0072 -0.0061 0.0096 -11.0073

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