GENERAL INFO

Title: 000084694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54699
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: -387.871294468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 -1.6305 -0.3105 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3797 -61.6830 -53.5326 -4.4986 -1.1012 -1.7835

JOB |

Energies

Energy Value Units
SCF Done: -387.871294727 Eh
Zero-point correction 0.199447 Eh
Thermal correction to Energy 0.211352 Eh
Thermal correction to Enthalpy 0.212296 Eh
Thermal correction to Gibbs Free Energy 0.159023 Eh
Sum of electronic and zero-point Energies -387.671848 Eh
Sum of electronic and thermal Energies -387.659943 Eh
Sum of electronic and thermal Enthalpies -387.658999 Eh
Sum of electronic and thermal Free Energies -387.712272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 -1.6356 -0.3050 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4252 -61.3880 -53.4910 -4.7408 -1.1807 -1.6614

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