GENERAL INFO

Title: 000090927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2
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: -465.469847484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8852 2.3150 -0.4264 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8543 -65.6695 -59.8974 5.9965 -4.6229 -2.9817

JOB |

Energies

Energy Value Units
SCF Done: -465.469858331 Eh
Zero-point correction 0.249418 Eh
Thermal correction to Energy 0.263033 Eh
Thermal correction to Enthalpy 0.263977 Eh
Thermal correction to Gibbs Free Energy 0.208088 Eh
Sum of electronic and zero-point Energies -465.220441 Eh
Sum of electronic and thermal Energies -465.206826 Eh
Sum of electronic and thermal Enthalpies -465.205881 Eh
Sum of electronic and thermal Free Energies -465.261770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8854 -2.3459 0.1937 3.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8561 -65.0622 -60.5697 -6.4713 4.0026 -3.5251

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