GENERAL INFO

Title: 000107204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85410
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: -464.274653041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 0.2461 2.2723 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4790 -60.0065 -63.3628 -6.6666 3.6483 0.8157

JOB |

Energies

Energy Value Units
SCF Done: -464.274672646 Eh
Zero-point correction 0.230300 Eh
Thermal correction to Energy 0.241363 Eh
Thermal correction to Enthalpy 0.242307 Eh
Thermal correction to Gibbs Free Energy 0.194012 Eh
Sum of electronic and zero-point Energies -464.044372 Eh
Sum of electronic and thermal Energies -464.033310 Eh
Sum of electronic and thermal Enthalpies -464.032365 Eh
Sum of electronic and thermal Free Energies -464.080661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2097 -0.2114 2.2863 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5313 -60.0183 -63.2912 -6.5448 -3.4831 -0.7636

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