GENERAL INFO

Title: 000278625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -723.011868626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7183 -2.3263 -1.1502 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2443 -82.0208 -82.6625 0.5981 2.7514 -7.1541

JOB |

Energies

Energy Value Units
SCF Done: -723.011892992 Eh
Zero-point correction 0.158461 Eh
Thermal correction to Energy 0.170342 Eh
Thermal correction to Enthalpy 0.171286 Eh
Thermal correction to Gibbs Free Energy 0.119138 Eh
Sum of electronic and zero-point Energies -722.853432 Eh
Sum of electronic and thermal Energies -722.841551 Eh
Sum of electronic and thermal Enthalpies -722.840607 Eh
Sum of electronic and thermal Free Energies -722.892755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8887 -2.2484 -0.2101 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7089 -87.3678 -77.5731 1.7747 2.8789 -5.2123

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