GENERAL INFO

Title: 000023683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15903
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: -464.227250481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0061 0.0001 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4661 -63.2328 -60.8529 -0.0002 -6.3492 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -464.227250143 Eh
Zero-point correction 0.225230 Eh
Thermal correction to Energy 0.238553 Eh
Thermal correction to Enthalpy 0.239498 Eh
Thermal correction to Gibbs Free Energy 0.183456 Eh
Sum of electronic and zero-point Energies -464.002020 Eh
Sum of electronic and thermal Energies -463.988697 Eh
Sum of electronic and thermal Enthalpies -463.987753 Eh
Sum of electronic and thermal Free Energies -464.043794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0061 0.0000 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4940 -62.9633 -60.8250 -0.0001 -6.3763 -0.0001

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