GENERAL INFO

Title: 000030227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.932294406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0430 -2.6578 -0.0435 3.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3729 -58.6585 -55.8569 -6.4463 1.2025 -1.4467

JOB |

Energies

Energy Value Units
SCF Done: -387.932326328 Eh
Zero-point correction 0.198791 Eh
Thermal correction to Energy 0.210329 Eh
Thermal correction to Enthalpy 0.211273 Eh
Thermal correction to Gibbs Free Energy 0.161102 Eh
Sum of electronic and zero-point Energies -387.733535 Eh
Sum of electronic and thermal Energies -387.721997 Eh
Sum of electronic and thermal Enthalpies -387.721053 Eh
Sum of electronic and thermal Free Energies -387.771225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9336 -2.7375 -0.0837 3.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9688 -58.3191 -56.3154 -6.5886 0.7336 -0.0983

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