GENERAL INFO

Title: 000007524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4332
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: -385.774311899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5943 0.8869 0.1927 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4299 -45.9529 -49.3711 -2.5899 1.7377 -0.4193

JOB |

Energies

Energy Value Units
SCF Done: -385.774277954 Eh
Zero-point correction 0.175102 Eh
Thermal correction to Energy 0.183179 Eh
Thermal correction to Enthalpy 0.184123 Eh
Thermal correction to Gibbs Free Energy 0.142734 Eh
Sum of electronic and zero-point Energies -385.599176 Eh
Sum of electronic and thermal Energies -385.591099 Eh
Sum of electronic and thermal Enthalpies -385.590155 Eh
Sum of electronic and thermal Free Energies -385.631544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6074 0.8391 0.1585 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3070 -45.8731 -49.4173 -2.4166 1.8525 -0.3711

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