GENERAL INFO

Title: 000026578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16884
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: -762.268068339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8498 0.1142 -0.2048 0.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4438 -73.2528 -93.7120 -3.0468 -2.4347 3.2279

JOB |

Energies

Energy Value Units
SCF Done: -762.268037572 Eh
Zero-point correction 0.184675 Eh
Thermal correction to Energy 0.199083 Eh
Thermal correction to Enthalpy 0.200027 Eh
Thermal correction to Gibbs Free Energy 0.141319 Eh
Sum of electronic and zero-point Energies -762.083363 Eh
Sum of electronic and thermal Energies -762.068954 Eh
Sum of electronic and thermal Enthalpies -762.068010 Eh
Sum of electronic and thermal Free Energies -762.126718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8527 -0.0377 0.2193 0.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8211 -73.0712 -94.2471 2.9827 1.9926 -0.3540

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