GENERAL INFO

Title: 000008104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5550
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: -309.400506117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8582 0.1735 0.7257 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1337 -42.6037 -40.9265 1.9619 0.8181 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -309.400502362 Eh
Zero-point correction 0.143343 Eh
Thermal correction to Energy 0.152044 Eh
Thermal correction to Enthalpy 0.152989 Eh
Thermal correction to Gibbs Free Energy 0.110046 Eh
Sum of electronic and zero-point Energies -309.257159 Eh
Sum of electronic and thermal Energies -309.248458 Eh
Sum of electronic and thermal Enthalpies -309.247514 Eh
Sum of electronic and thermal Free Energies -309.290456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8481 0.6068 0.4971 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9121 -40.9463 -42.6545 2.1799 -0.3961 1.1099

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