GENERAL INFO

Title: 000233284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O5
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: -762.261276536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 -0.5236 -1.8227 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1225 -91.3620 -83.8847 1.3705 -0.7432 2.4394

JOB |

Energies

Energy Value Units
SCF Done: -762.261290495 Eh
Zero-point correction 0.184112 Eh
Thermal correction to Energy 0.198804 Eh
Thermal correction to Enthalpy 0.199748 Eh
Thermal correction to Gibbs Free Energy 0.139105 Eh
Sum of electronic and zero-point Energies -762.077179 Eh
Sum of electronic and thermal Energies -762.062486 Eh
Sum of electronic and thermal Enthalpies -762.061542 Eh
Sum of electronic and thermal Free Energies -762.122185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0584 1.1053 1.6311 3.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9715 -89.6568 -84.7112 -4.2083 1.4831 3.5975

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