GENERAL INFO

Title: 000007959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5682
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: -464.304947128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -0.2117 -1.8519 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3180 -59.1125 -66.8306 2.3724 -5.5313 -1.0218

JOB |

Energies

Energy Value Units
SCF Done: -464.304965422 Eh
Zero-point correction 0.225917 Eh
Thermal correction to Energy 0.239030 Eh
Thermal correction to Enthalpy 0.239974 Eh
Thermal correction to Gibbs Free Energy 0.185038 Eh
Sum of electronic and zero-point Energies -464.079049 Eh
Sum of electronic and thermal Energies -464.065935 Eh
Sum of electronic and thermal Enthalpies -464.064991 Eh
Sum of electronic and thermal Free Energies -464.119927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9987 0.0844 -1.9505 2.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8676 -59.5878 -68.0676 2.6216 5.0159 0.1708

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