GENERAL INFO

Title: 000085978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.623997499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 0.5400 0.3803 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4149 -44.3230 -46.0294 2.1167 -1.3612 -0.8428

JOB |

Energies

Energy Value Units
SCF Done: -310.623996493 Eh
Zero-point correction 0.166198 Eh
Thermal correction to Energy 0.175595 Eh
Thermal correction to Enthalpy 0.176539 Eh
Thermal correction to Gibbs Free Energy 0.131374 Eh
Sum of electronic and zero-point Energies -310.457798 Eh
Sum of electronic and thermal Energies -310.448401 Eh
Sum of electronic and thermal Enthalpies -310.447457 Eh
Sum of electronic and thermal Free Energies -310.492622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1967 -0.5444 0.3547 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3055 -44.3521 -46.0479 2.1024 1.2987 0.8582

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