GENERAL INFO

Title: 000138813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.197546787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 0.0001 2.3123 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1961 -36.4639 -45.9383 0.0022 -1.7407 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.197537589 Eh
Zero-point correction 0.125646 Eh
Thermal correction to Energy 0.130871 Eh
Thermal correction to Enthalpy 0.131815 Eh
Thermal correction to Gibbs Free Energy 0.097065 Eh
Sum of electronic and zero-point Energies -308.071892 Eh
Sum of electronic and thermal Energies -308.066667 Eh
Sum of electronic and thermal Enthalpies -308.065723 Eh
Sum of electronic and thermal Free Energies -308.100472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3262 0.0000 -2.3190 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1627 -36.4639 -46.0187 -0.0001 -1.7643 0.0000

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