GENERAL INFO

Title: 000240618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O6
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: -836.203268080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7004 -2.9263 -1.0812 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6477 -77.9770 -92.9325 9.8747 2.6247 2.2854

JOB |

Energies

Energy Value Units
SCF Done: -836.203260572 Eh
Zero-point correction 0.165176 Eh
Thermal correction to Energy 0.180575 Eh
Thermal correction to Enthalpy 0.181520 Eh
Thermal correction to Gibbs Free Energy 0.119816 Eh
Sum of electronic and zero-point Energies -836.038085 Eh
Sum of electronic and thermal Energies -836.022685 Eh
Sum of electronic and thermal Enthalpies -836.021741 Eh
Sum of electronic and thermal Free Energies -836.083445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7533 2.8313 1.2801 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1833 -78.6191 -92.5184 -10.0057 -3.4728 3.3018

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