GENERAL INFO

Title: 000006425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.984952461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6137 0.4554 -1.3463 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7092 -53.4665 -50.3673 -2.0296 3.7212 0.8133

JOB |

Energies

Energy Value Units
SCF Done: -386.984948836 Eh
Zero-point correction 0.191982 Eh
Thermal correction to Energy 0.202449 Eh
Thermal correction to Enthalpy 0.203393 Eh
Thermal correction to Gibbs Free Energy 0.158362 Eh
Sum of electronic and zero-point Energies -386.792967 Eh
Sum of electronic and thermal Energies -386.782500 Eh
Sum of electronic and thermal Enthalpies -386.781555 Eh
Sum of electronic and thermal Free Energies -386.826587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 -0.4753 1.3840 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6255 -53.5163 -50.5186 1.9524 -3.7641 0.9578

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