GENERAL INFO

Title: 000039177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26441
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: -464.308046675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 0.4240 -1.3011 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9921 -57.4875 -68.8816 -0.8084 -3.3777 0.8047

JOB |

Energies

Energy Value Units
SCF Done: -464.308072094 Eh
Zero-point correction 0.226988 Eh
Thermal correction to Energy 0.239784 Eh
Thermal correction to Enthalpy 0.240728 Eh
Thermal correction to Gibbs Free Energy 0.186681 Eh
Sum of electronic and zero-point Energies -464.081084 Eh
Sum of electronic and thermal Energies -464.068288 Eh
Sum of electronic and thermal Enthalpies -464.067344 Eh
Sum of electronic and thermal Free Energies -464.121391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 0.2887 1.3465 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9693 -57.4139 -69.1138 1.0723 -3.2701 0.3959

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