GENERAL INFO

Title: 000140010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74035
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: -383.354801051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8712 0.1775 -0.3453 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8615 -56.6105 -45.0079 -4.2113 -1.5109 1.7660

JOB |

Energies

Energy Value Units
SCF Done: -383.354809309 Eh
Zero-point correction 0.125513 Eh
Thermal correction to Energy 0.134229 Eh
Thermal correction to Enthalpy 0.135173 Eh
Thermal correction to Gibbs Free Energy 0.091072 Eh
Sum of electronic and zero-point Energies -383.229297 Eh
Sum of electronic and thermal Energies -383.220581 Eh
Sum of electronic and thermal Enthalpies -383.219637 Eh
Sum of electronic and thermal Free Energies -383.263738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9518 -0.0474 0.0400 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9799 -54.9934 -45.3654 6.2437 -0.0455 -0.0211

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