GENERAL INFO

Title: 000021458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14300
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: -309.418159769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7369 0.0002 -0.8055 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7892 -44.0654 -40.5098 0.0006 -2.6492 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -309.418160027 Eh
Zero-point correction 0.143329 Eh
Thermal correction to Energy 0.151893 Eh
Thermal correction to Enthalpy 0.152837 Eh
Thermal correction to Gibbs Free Energy 0.110142 Eh
Sum of electronic and zero-point Energies -309.274831 Eh
Sum of electronic and thermal Energies -309.266267 Eh
Sum of electronic and thermal Enthalpies -309.265323 Eh
Sum of electronic and thermal Free Energies -309.308018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7340 -0.0001 0.8227 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8959 -44.0655 -40.5504 -0.0004 2.8705 0.0003

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