GENERAL INFO

Title: 000099953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63105
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: -621.220535319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3421 0.1609 0.5195 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1270 -87.3906 -86.0651 6.5903 2.0692 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -621.220467425 Eh
Zero-point correction 0.337936 Eh
Thermal correction to Energy 0.355402 Eh
Thermal correction to Enthalpy 0.356346 Eh
Thermal correction to Gibbs Free Energy 0.289167 Eh
Sum of electronic and zero-point Energies -620.882531 Eh
Sum of electronic and thermal Energies -620.865066 Eh
Sum of electronic and thermal Enthalpies -620.864121 Eh
Sum of electronic and thermal Free Energies -620.931301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 0.0935 0.5264 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6778 -87.6887 -85.7466 6.2919 2.8463 0.9277

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