GENERAL INFO

Title: 000083065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52039
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: -762.267552632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 3.4859 0.0205 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8363 -93.7817 -87.0363 -6.8512 -1.0801 0.3444

JOB |

Energies

Energy Value Units
SCF Done: -762.267555420 Eh
Zero-point correction 0.184037 Eh
Thermal correction to Energy 0.199181 Eh
Thermal correction to Enthalpy 0.200125 Eh
Thermal correction to Gibbs Free Energy 0.140703 Eh
Sum of electronic and zero-point Energies -762.083518 Eh
Sum of electronic and thermal Energies -762.068374 Eh
Sum of electronic and thermal Enthalpies -762.067430 Eh
Sum of electronic and thermal Free Energies -762.126853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5098 3.4866 0.0115 3.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8287 -93.6770 -87.0729 6.8665 -0.0201 -0.0726

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