GENERAL INFO

Title: 000089726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -762.256868430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6385 3.9289 -2.3244 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7630 -75.9545 -92.4015 7.5147 2.8100 6.2869

JOB |

Energies

Energy Value Units
SCF Done: -762.256851126 Eh
Zero-point correction 0.183686 Eh
Thermal correction to Energy 0.198873 Eh
Thermal correction to Enthalpy 0.199818 Eh
Thermal correction to Gibbs Free Energy 0.140275 Eh
Sum of electronic and zero-point Energies -762.073165 Eh
Sum of electronic and thermal Energies -762.057978 Eh
Sum of electronic and thermal Enthalpies -762.057034 Eh
Sum of electronic and thermal Free Energies -762.116576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 -3.9958 -2.2310 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1954 -76.2669 -92.5239 7.9083 -1.3809 -6.4235

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