GENERAL INFO

Title: 000225380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.273536731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2507 -0.0750 -0.4220 1.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7576 -64.1905 -62.1125 -0.6033 -0.2025 -3.9647

JOB |

Energies

Energy Value Units
SCF Done: -464.273536885 Eh
Zero-point correction 0.229908 Eh
Thermal correction to Energy 0.240874 Eh
Thermal correction to Enthalpy 0.241818 Eh
Thermal correction to Gibbs Free Energy 0.193902 Eh
Sum of electronic and zero-point Energies -464.043629 Eh
Sum of electronic and thermal Energies -464.032663 Eh
Sum of electronic and thermal Enthalpies -464.031718 Eh
Sum of electronic and thermal Free Energies -464.079635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 0.0798 -0.4157 1.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6927 -64.1553 -62.1428 -0.6172 0.2147 3.9740

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