GENERAL INFO

Title: 000008048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5605
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: -621.306062670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -1.6515 0.1766 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9392 -95.3054 -86.5984 5.4281 -0.6793 0.9191

JOB |

Energies

Energy Value Units
SCF Done: -621.305960892 Eh
Zero-point correction 0.338099 Eh
Thermal correction to Energy 0.356002 Eh
Thermal correction to Enthalpy 0.356947 Eh
Thermal correction to Gibbs Free Energy 0.288917 Eh
Sum of electronic and zero-point Energies -620.967862 Eh
Sum of electronic and thermal Energies -620.949958 Eh
Sum of electronic and thermal Enthalpies -620.949014 Eh
Sum of electronic and thermal Free Energies -621.017044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 -1.6604 0.0358 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8784 -95.4310 -86.5021 5.5457 -0.2540 0.1088

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