GENERAL INFO

Title: 000031265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20287
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: -464.302416213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 1.6578 -0.1837 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6574 -68.7058 -61.0472 1.0243 -0.1750 0.9955

JOB |

Energies

Energy Value Units
SCF Done: -464.302350806 Eh
Zero-point correction 0.226627 Eh
Thermal correction to Energy 0.238907 Eh
Thermal correction to Enthalpy 0.239851 Eh
Thermal correction to Gibbs Free Energy 0.186701 Eh
Sum of electronic and zero-point Energies -464.075724 Eh
Sum of electronic and thermal Energies -464.063444 Eh
Sum of electronic and thermal Enthalpies -464.062499 Eh
Sum of electronic and thermal Free Energies -464.115650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 -1.6667 0.0056 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6202 -68.9194 -60.9217 -1.0353 0.1130 0.0861

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