GENERAL INFO

Title: 000074067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42723
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: -309.415268887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3521 2.5748 -1.6006 3.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1649 -44.9594 -44.5160 -3.0995 2.0461 2.7907

JOB |

Energies

Energy Value Units
SCF Done: -309.415298112 Eh
Zero-point correction 0.143874 Eh
Thermal correction to Energy 0.151962 Eh
Thermal correction to Enthalpy 0.152906 Eh
Thermal correction to Gibbs Free Energy 0.111518 Eh
Sum of electronic and zero-point Energies -309.271424 Eh
Sum of electronic and thermal Energies -309.263336 Eh
Sum of electronic and thermal Enthalpies -309.262392 Eh
Sum of electronic and thermal Free Energies -309.303780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9811 3.1712 0.0102 3.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4784 -47.3437 -42.1934 3.1639 0.0129 -0.0142

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