GENERAL INFO

Title: 000085769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54033
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: -385.764405946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7067 -0.0042 1.8687 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0802 -50.5874 -49.8232 8.0692 1.4794 0.6053

JOB |

Energies

Energy Value Units
SCF Done: -385.764393880 Eh
Zero-point correction 0.174702 Eh
Thermal correction to Energy 0.182993 Eh
Thermal correction to Enthalpy 0.183937 Eh
Thermal correction to Gibbs Free Energy 0.142056 Eh
Sum of electronic and zero-point Energies -385.589692 Eh
Sum of electronic and thermal Energies -385.581401 Eh
Sum of electronic and thermal Enthalpies -385.580457 Eh
Sum of electronic and thermal Free Energies -385.622338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7016 -0.0025 1.8732 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9487 -50.8610 -49.9117 8.0000 -1.2193 -0.6312

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