GENERAL INFO

Title: 000274449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169878
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: -798.153762168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2687 -1.9143 2.1628 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7578 -78.0778 -98.5287 -2.6794 -6.0682 4.2169

JOB |

Energies

Energy Value Units
SCF Done: -798.153676301 Eh
Zero-point correction 0.161556 Eh
Thermal correction to Energy 0.174801 Eh
Thermal correction to Enthalpy 0.175745 Eh
Thermal correction to Gibbs Free Energy 0.120152 Eh
Sum of electronic and zero-point Energies -797.992120 Eh
Sum of electronic and thermal Energies -797.978876 Eh
Sum of electronic and thermal Enthalpies -797.977931 Eh
Sum of electronic and thermal Free Energies -798.033524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7351 -0.9765 1.7857 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7223 -78.8616 -99.1518 3.6552 1.6197 -6.8304

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