GENERAL INFO

Title: 000086534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58505
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: -387.925363275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7078 -0.9918 -1.2633 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2457 -57.2833 -55.2045 -3.5501 -4.8458 -2.8616

JOB |

Energies

Energy Value Units
SCF Done: -387.925360836 Eh
Zero-point correction 0.202444 Eh
Thermal correction to Energy 0.212104 Eh
Thermal correction to Enthalpy 0.213048 Eh
Thermal correction to Gibbs Free Energy 0.167872 Eh
Sum of electronic and zero-point Energies -387.722917 Eh
Sum of electronic and thermal Energies -387.713257 Eh
Sum of electronic and thermal Enthalpies -387.712313 Eh
Sum of electronic and thermal Free Energies -387.757489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 0.9924 1.2894 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7962 -57.3132 -55.5287 3.3125 4.7606 -3.0531

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