GENERAL INFO

Title: 000165762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103747
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: -385.725752110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 -3.3776 0.7187 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8434 -51.5205 -48.7484 7.3428 -1.5607 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -385.725759375 Eh
Zero-point correction 0.170208 Eh
Thermal correction to Energy 0.180657 Eh
Thermal correction to Enthalpy 0.181601 Eh
Thermal correction to Gibbs Free Energy 0.133142 Eh
Sum of electronic and zero-point Energies -385.555551 Eh
Sum of electronic and thermal Energies -385.545102 Eh
Sum of electronic and thermal Enthalpies -385.544158 Eh
Sum of electronic and thermal Free Energies -385.592617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 3.4450 0.2135 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8937 -51.0079 -49.4827 -7.0355 -0.3606 -1.6232

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