GENERAL INFO

Title: 000061661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44748
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: -383.343997507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2691 -1.2529 -1.1525 1.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5596 -45.0693 -50.0779 -2.0339 -3.8804 -0.6574

JOB |

Energies

Energy Value Units
SCF Done: -383.343995890 Eh
Zero-point correction 0.127257 Eh
Thermal correction to Energy 0.135199 Eh
Thermal correction to Enthalpy 0.136143 Eh
Thermal correction to Gibbs Free Energy 0.093956 Eh
Sum of electronic and zero-point Energies -383.216739 Eh
Sum of electronic and thermal Energies -383.208797 Eh
Sum of electronic and thermal Enthalpies -383.207853 Eh
Sum of electronic and thermal Free Energies -383.250040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 0.9036 1.4345 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5798 -45.1522 -50.1396 0.4235 4.0749 0.4513

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