GENERAL INFO

Title: 000073688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 2
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: -383.363669494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7432 1.4703 0.0004 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2782 -49.6281 -49.9633 -1.5762 0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -383.363668860 Eh
Zero-point correction 0.125317 Eh
Thermal correction to Energy 0.134364 Eh
Thermal correction to Enthalpy 0.135309 Eh
Thermal correction to Gibbs Free Energy 0.091067 Eh
Sum of electronic and zero-point Energies -383.238352 Eh
Sum of electronic and thermal Energies -383.229305 Eh
Sum of electronic and thermal Enthalpies -383.228360 Eh
Sum of electronic and thermal Free Energies -383.272602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 -1.4751 0.0001 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1191 -49.6756 -49.9633 1.3307 -0.0001 0.0000

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