GENERAL INFO

Title: 000000709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4
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: -687.088527117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6668 3.4145 -1.6698 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4566 -75.3900 -84.7060 -0.1372 -4.8363 1.3999

JOB |

Energies

Energy Value Units
SCF Done: -687.088557227 Eh
Zero-point correction 0.179633 Eh
Thermal correction to Energy 0.193418 Eh
Thermal correction to Enthalpy 0.194362 Eh
Thermal correction to Gibbs Free Energy 0.138115 Eh
Sum of electronic and zero-point Energies -686.908924 Eh
Sum of electronic and thermal Energies -686.895140 Eh
Sum of electronic and thermal Enthalpies -686.894195 Eh
Sum of electronic and thermal Free Energies -686.950443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5670 3.6596 1.3340 5.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7380 -75.1435 -85.1113 -0.5843 -4.1972 -1.9182

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