GENERAL INFO

Title: 000261062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O6
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: -798.116237090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9732 -0.0060 -4.4140 5.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8712 -81.1649 -85.0051 3.3400 -0.2835 -3.1556

JOB |

Energies

Energy Value Units
SCF Done: -798.116226209 Eh
Zero-point correction 0.160661 Eh
Thermal correction to Energy 0.174416 Eh
Thermal correction to Enthalpy 0.175360 Eh
Thermal correction to Gibbs Free Energy 0.118251 Eh
Sum of electronic and zero-point Energies -797.955565 Eh
Sum of electronic and thermal Energies -797.941810 Eh
Sum of electronic and thermal Enthalpies -797.940866 Eh
Sum of electronic and thermal Free Energies -797.997975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9426 0.4384 4.4131 5.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8516 -80.7085 -85.7741 -4.0441 -0.4243 2.7260

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