GENERAL INFO

Title: 000164536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.309443521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4284 0.5925 -1.2590 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5702 -57.6153 -68.7902 0.5030 -2.2566 2.5041

JOB |

Energies

Energy Value Units
SCF Done: -464.309419825 Eh
Zero-point correction 0.226823 Eh
Thermal correction to Energy 0.239609 Eh
Thermal correction to Enthalpy 0.240553 Eh
Thermal correction to Gibbs Free Energy 0.187014 Eh
Sum of electronic and zero-point Energies -464.082597 Eh
Sum of electronic and thermal Energies -464.069811 Eh
Sum of electronic and thermal Enthalpies -464.068867 Eh
Sum of electronic and thermal Free Energies -464.122406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4230 -0.4488 1.3189 1.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5974 -57.2020 -69.2945 -0.3858 2.3494 1.1892

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