GENERAL INFO

Title: 000027627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18386
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: -309.426798523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1755 -0.6238 0.2486 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6286 -43.4041 -43.8470 -2.2321 -0.4022 0.5151

JOB |

Energies

Energy Value Units
SCF Done: -309.426800299 Eh
Zero-point correction 0.147114 Eh
Thermal correction to Energy 0.154131 Eh
Thermal correction to Enthalpy 0.155075 Eh
Thermal correction to Gibbs Free Energy 0.116415 Eh
Sum of electronic and zero-point Energies -309.279686 Eh
Sum of electronic and thermal Energies -309.272670 Eh
Sum of electronic and thermal Enthalpies -309.271726 Eh
Sum of electronic and thermal Free Energies -309.310385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1773 0.6209 -0.2471 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6318 -43.3907 -43.8658 2.2408 0.3419 0.5125

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