GENERAL INFO

Title: 000224775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130701
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: -464.275386930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8124 1.9526 0.3097 3.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6590 -61.0920 -62.5104 8.2367 -1.4051 0.2020

JOB |

Energies

Energy Value Units
SCF Done: -464.275350326 Eh
Zero-point correction 0.230966 Eh
Thermal correction to Energy 0.241751 Eh
Thermal correction to Enthalpy 0.242695 Eh
Thermal correction to Gibbs Free Energy 0.193914 Eh
Sum of electronic and zero-point Energies -464.044384 Eh
Sum of electronic and thermal Energies -464.033599 Eh
Sum of electronic and thermal Enthalpies -464.032655 Eh
Sum of electronic and thermal Free Energies -464.081437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9345 -1.7867 0.1247 3.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8836 -60.2788 -62.7247 7.4276 2.1853 -0.6269

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