GENERAL INFO

Title: 000084216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54998
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: -387.931058677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9422 -2.7223 -0.2614 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9610 -58.3225 -56.4848 -6.5129 0.1563 -0.3964

JOB |

Energies

Energy Value Units
SCF Done: -387.931063986 Eh
Zero-point correction 0.199237 Eh
Thermal correction to Energy 0.210759 Eh
Thermal correction to Enthalpy 0.211703 Eh
Thermal correction to Gibbs Free Energy 0.160890 Eh
Sum of electronic and zero-point Energies -387.731827 Eh
Sum of electronic and thermal Energies -387.720305 Eh
Sum of electronic and thermal Enthalpies -387.719361 Eh
Sum of electronic and thermal Free Energies -387.770174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9393 -2.7366 -0.0396 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1166 -58.5271 -56.4325 -6.6434 0.7248 -0.1663

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