GENERAL INFO

Title: 000000418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5086
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: -383.345461645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4925 0.1216 -0.0009 3.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6440 -49.3307 -44.6600 0.0516 0.0948 2.7175

JOB |

Energies

Energy Value Units
SCF Done: -383.345488813 Eh
Zero-point correction 0.127706 Eh
Thermal correction to Energy 0.135381 Eh
Thermal correction to Enthalpy 0.136326 Eh
Thermal correction to Gibbs Free Energy 0.095946 Eh
Sum of electronic and zero-point Energies -383.217783 Eh
Sum of electronic and thermal Energies -383.210107 Eh
Sum of electronic and thermal Enthalpies -383.209163 Eh
Sum of electronic and thermal Free Energies -383.249543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 3.4947 0.0019 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8104 -50.2158 -44.1792 -0.0020 2.2163 -0.0232

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