GENERAL INFO

Title: 000070106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -309.432949626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4601 -0.3044 1.0929 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5089 -42.0501 -42.0353 -0.9842 3.7889 0.2630

JOB |

Energies

Energy Value Units
SCF Done: -309.432915818 Eh
Zero-point correction 0.146855 Eh
Thermal correction to Energy 0.154024 Eh
Thermal correction to Enthalpy 0.154968 Eh
Thermal correction to Gibbs Free Energy 0.114415 Eh
Sum of electronic and zero-point Energies -309.286060 Eh
Sum of electronic and thermal Energies -309.278892 Eh
Sum of electronic and thermal Enthalpies -309.277948 Eh
Sum of electronic and thermal Free Energies -309.318500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5700 0.1754 0.6948 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5088 -41.9855 -41.2283 -0.4437 -2.0234 -0.0325

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