GENERAL INFO

Title: 000031256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -385.786343317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7078 -0.8106 -1.9766 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7418 -46.3199 -56.3463 -2.8317 -5.1351 -1.5992

JOB |

Energies

Energy Value Units
SCF Done: -385.786349105 Eh
Zero-point correction 0.169265 Eh
Thermal correction to Energy 0.179544 Eh
Thermal correction to Enthalpy 0.180488 Eh
Thermal correction to Gibbs Free Energy 0.134254 Eh
Sum of electronic and zero-point Energies -385.617084 Eh
Sum of electronic and thermal Energies -385.606805 Eh
Sum of electronic and thermal Enthalpies -385.605861 Eh
Sum of electronic and thermal Free Energies -385.652095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9504 -1.7363 0.4193 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9196 -54.3530 -46.3259 -5.7971 2.6153 -0.1598

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