GENERAL INFO

Title: 000061415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.306135269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 -1.7368 -0.1869 1.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4029 -95.2960 -86.5663 -1.9360 -0.0946 -1.1263

JOB |

Energies

Energy Value Units
SCF Done: -621.306095083 Eh
Zero-point correction 0.338282 Eh
Thermal correction to Energy 0.356162 Eh
Thermal correction to Enthalpy 0.357107 Eh
Thermal correction to Gibbs Free Energy 0.289503 Eh
Sum of electronic and zero-point Energies -620.967813 Eh
Sum of electronic and thermal Energies -620.949933 Eh
Sum of electronic and thermal Enthalpies -620.948989 Eh
Sum of electronic and thermal Free Energies -621.016592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 -1.7472 0.0065 1.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4023 -95.4615 -86.4275 1.9361 0.1347 0.1496

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