GENERAL INFO

Title: 000262344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.851103295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7671 4.7917 0.5618 5.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7152 -65.5866 -81.4281 -13.4924 6.9899 -2.5427

JOB |

Energies

Energy Value Units
SCF Done: -647.851102763 Eh
Zero-point correction 0.150841 Eh
Thermal correction to Energy 0.163344 Eh
Thermal correction to Enthalpy 0.164288 Eh
Thermal correction to Gibbs Free Energy 0.111235 Eh
Sum of electronic and zero-point Energies -647.700262 Eh
Sum of electronic and thermal Energies -647.687759 Eh
Sum of electronic and thermal Enthalpies -647.686814 Eh
Sum of electronic and thermal Free Energies -647.739868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 4.6822 -1.0568 5.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5613 -64.5297 -81.5879 14.2972 5.6728 0.9743

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