GENERAL INFO

Title: 000079737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 5
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: -724.178346098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3956 -2.8134 1.4979 6.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7020 -71.7312 -82.7524 -5.4114 -2.4572 2.6342

JOB |

Energies

Energy Value Units
SCF Done: -724.178352361 Eh
Zero-point correction 0.178700 Eh
Thermal correction to Energy 0.192697 Eh
Thermal correction to Enthalpy 0.193641 Eh
Thermal correction to Gibbs Free Energy 0.137659 Eh
Sum of electronic and zero-point Energies -723.999652 Eh
Sum of electronic and thermal Energies -723.985655 Eh
Sum of electronic and thermal Enthalpies -723.984711 Eh
Sum of electronic and thermal Free Energies -724.040694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3946 -2.8935 1.3408 6.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8608 -71.8372 -82.9229 -5.5753 -2.0725 2.4383

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