GENERAL INFO

Title: 000138619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71951
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: -383.397197284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5615 0.0765 0.0013 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3267 -39.7454 -46.7824 -6.5733 0.0036 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -383.397197276 Eh
Zero-point correction 0.127262 Eh
Thermal correction to Energy 0.134581 Eh
Thermal correction to Enthalpy 0.135525 Eh
Thermal correction to Gibbs Free Energy 0.095586 Eh
Sum of electronic and zero-point Energies -383.269935 Eh
Sum of electronic and thermal Energies -383.262616 Eh
Sum of electronic and thermal Enthalpies -383.261672 Eh
Sum of electronic and thermal Free Energies -383.301611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5615 0.0778 0.0013 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5572 -39.7447 -46.7824 -6.4643 0.0029 0.0009

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