GENERAL INFO

Title: 000110924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88757
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: -621.289326964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 1.5087 2.9673 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1619 -92.1594 -90.3409 1.6905 -0.7340 -3.0785

JOB |

Energies

Energy Value Units
SCF Done: -621.289336159 Eh
Zero-point correction 0.338314 Eh
Thermal correction to Energy 0.356512 Eh
Thermal correction to Enthalpy 0.357456 Eh
Thermal correction to Gibbs Free Energy 0.289442 Eh
Sum of electronic and zero-point Energies -620.951022 Eh
Sum of electronic and thermal Energies -620.932824 Eh
Sum of electronic and thermal Enthalpies -620.931880 Eh
Sum of electronic and thermal Free Energies -620.999894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2765 1.6300 -2.9030 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0760 -92.5921 -90.0904 -1.7252 -0.7005 3.0791

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