GENERAL INFO

Title: 000080087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49886
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: -762.261376882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3955 2.4525 -0.1747 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1988 -70.8751 -87.2775 -9.0205 -0.7822 -0.3646

JOB |

Energies

Energy Value Units
SCF Done: -762.261376672 Eh
Zero-point correction 0.183900 Eh
Thermal correction to Energy 0.199062 Eh
Thermal correction to Enthalpy 0.200006 Eh
Thermal correction to Gibbs Free Energy 0.139371 Eh
Sum of electronic and zero-point Energies -762.077477 Eh
Sum of electronic and thermal Energies -762.062314 Eh
Sum of electronic and thermal Enthalpies -762.061370 Eh
Sum of electronic and thermal Free Energies -762.122005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4179 2.4280 -0.2057 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0527 -70.8084 -87.2686 -9.2522 -0.8750 -0.4500

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