GENERAL INFO

Title: 000043111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29488
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: -687.020317223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 2.1501 -0.6740 2.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7567 -79.5937 -81.0324 8.2744 1.0067 1.5612

JOB |

Energies

Energy Value Units
SCF Done: -687.020315658 Eh
Zero-point correction 0.181136 Eh
Thermal correction to Energy 0.193562 Eh
Thermal correction to Enthalpy 0.194506 Eh
Thermal correction to Gibbs Free Energy 0.140861 Eh
Sum of electronic and zero-point Energies -686.839180 Eh
Sum of electronic and thermal Energies -686.826754 Eh
Sum of electronic and thermal Enthalpies -686.825810 Eh
Sum of electronic and thermal Free Energies -686.879454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7626 2.1566 0.6570 2.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5590 -79.5825 -81.0938 -8.1615 0.9985 -1.4952

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