GENERAL INFO

Title: 000222349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.304965706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 -0.0078 1.6318 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5314 -86.8426 -94.2027 -1.8145 -0.2999 -0.3166

JOB |

Energies

Energy Value Units
SCF Done: -621.304942610 Eh
Zero-point correction 0.338802 Eh
Thermal correction to Energy 0.357244 Eh
Thermal correction to Enthalpy 0.358188 Eh
Thermal correction to Gibbs Free Energy 0.287608 Eh
Sum of electronic and zero-point Energies -620.966141 Eh
Sum of electronic and thermal Energies -620.947698 Eh
Sum of electronic and thermal Enthalpies -620.946754 Eh
Sum of electronic and thermal Free Energies -621.017335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4734 -1.2023 1.1003 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4852 -90.4846 -90.6748 -0.8525 -1.5342 3.6833

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