GENERAL INFO

Title: 000081790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.858247486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3566 0.8241 2.2961 2.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0636 -68.0526 -76.1747 -1.8411 -1.9996 2.6579

JOB |

Energies

Energy Value Units
SCF Done: -685.858222001 Eh
Zero-point correction 0.159783 Eh
Thermal correction to Energy 0.171122 Eh
Thermal correction to Enthalpy 0.172066 Eh
Thermal correction to Gibbs Free Energy 0.122612 Eh
Sum of electronic and zero-point Energies -685.698439 Eh
Sum of electronic and thermal Energies -685.687100 Eh
Sum of electronic and thermal Enthalpies -685.686156 Eh
Sum of electronic and thermal Free Energies -685.735610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3703 0.9472 2.2460 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0183 -67.6738 -76.8056 -2.3338 -2.0048 2.2641

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