GENERAL INFO

Title: 000010324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7689
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: -464.268703341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3504 -3.2154 0.8668 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2013 -71.0464 -62.0517 -2.8262 1.5213 -0.1424

JOB |

Energies

Energy Value Units
SCF Done: -464.268701007 Eh
Zero-point correction 0.225530 Eh
Thermal correction to Energy 0.238823 Eh
Thermal correction to Enthalpy 0.239767 Eh
Thermal correction to Gibbs Free Energy 0.184594 Eh
Sum of electronic and zero-point Energies -464.043171 Eh
Sum of electronic and thermal Energies -464.029878 Eh
Sum of electronic and thermal Enthalpies -464.028934 Eh
Sum of electronic and thermal Free Energies -464.084107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3215 -3.2297 -0.8914 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2987 -71.3554 -62.0284 2.8895 1.5615 0.0431

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