GENERAL INFO

Title: 000103656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83555
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: -387.869844644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 -1.1929 1.1199 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2423 -57.9753 -54.4227 -1.4074 -0.9082 6.3072

JOB |

Energies

Energy Value Units
SCF Done: -387.869863974 Eh
Zero-point correction 0.198697 Eh
Thermal correction to Energy 0.210182 Eh
Thermal correction to Enthalpy 0.211127 Eh
Thermal correction to Gibbs Free Energy 0.161121 Eh
Sum of electronic and zero-point Energies -387.671167 Eh
Sum of electronic and thermal Energies -387.659682 Eh
Sum of electronic and thermal Enthalpies -387.658737 Eh
Sum of electronic and thermal Free Energies -387.708743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0644 1.2106 -1.1032 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2766 -58.0330 -54.2124 1.6467 0.6141 6.2200

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