GENERAL INFO

Title: 000118210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108616
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: -385.786199382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1257 1.7943 0.3545 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2739 -56.3718 -46.3751 3.0171 -1.6955 0.9826

JOB |

Energies

Energy Value Units
SCF Done: -385.786228370 Eh
Zero-point correction 0.171678 Eh
Thermal correction to Energy 0.181439 Eh
Thermal correction to Enthalpy 0.182383 Eh
Thermal correction to Gibbs Free Energy 0.136544 Eh
Sum of electronic and zero-point Energies -385.614551 Eh
Sum of electronic and thermal Energies -385.604789 Eh
Sum of electronic and thermal Enthalpies -385.603845 Eh
Sum of electronic and thermal Free Energies -385.649684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8517 -1.0861 0.0606 2.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8360 -52.0693 -47.1273 4.3353 3.0713 -0.9667

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