GENERAL INFO

Title: 000034716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26967
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: -464.281843702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 -1.8774 1.0168 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2650 -60.3992 -62.7139 1.9058 1.0737 -3.9144

JOB |

Energies

Energy Value Units
SCF Done: -464.281804098 Eh
Zero-point correction 0.227363 Eh
Thermal correction to Energy 0.239365 Eh
Thermal correction to Enthalpy 0.240309 Eh
Thermal correction to Gibbs Free Energy 0.189227 Eh
Sum of electronic and zero-point Energies -464.054441 Eh
Sum of electronic and thermal Energies -464.042439 Eh
Sum of electronic and thermal Enthalpies -464.041495 Eh
Sum of electronic and thermal Free Energies -464.092577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6133 1.8550 -0.9658 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4450 -60.5444 -62.4239 -2.2032 -1.1766 -3.7778

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