GENERAL INFO

Title: 000273166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O
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: -309.425149416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5565 -1.4068 0.0470 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4470 -42.4075 -43.4263 -3.9371 0.0459 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -309.425129030 Eh
Zero-point correction 0.145083 Eh
Thermal correction to Energy 0.152204 Eh
Thermal correction to Enthalpy 0.153148 Eh
Thermal correction to Gibbs Free Energy 0.114096 Eh
Sum of electronic and zero-point Energies -309.280047 Eh
Sum of electronic and thermal Energies -309.272925 Eh
Sum of electronic and thermal Enthalpies -309.271981 Eh
Sum of electronic and thermal Free Energies -309.311033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 1.4915 0.0046 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9718 -43.9563 -43.4198 3.2730 -0.0004 -0.0019

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