GENERAL INFO

Title: 000228300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.953751627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9813 -2.9622 -0.9926 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6230 -61.5960 -54.7354 7.1189 2.1507 -1.9484

JOB |

Energies

Energy Value Units
SCF Done: -387.953698064 Eh
Zero-point correction 0.203280 Eh
Thermal correction to Energy 0.212769 Eh
Thermal correction to Enthalpy 0.213713 Eh
Thermal correction to Gibbs Free Energy 0.168690 Eh
Sum of electronic and zero-point Energies -387.750418 Eh
Sum of electronic and thermal Energies -387.740929 Eh
Sum of electronic and thermal Enthalpies -387.739985 Eh
Sum of electronic and thermal Free Energies -387.785008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 3.0868 0.9667 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9869 -62.6075 -54.6944 -7.1918 -2.0213 -2.0169

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