GENERAL INFO

Title: 000083288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55508
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: -621.283645533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 0.5119 0.0340 2.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3552 -86.8300 -91.6926 1.1350 0.6776 0.5381

JOB |

Energies

Energy Value Units
SCF Done: -621.283641311 Eh
Zero-point correction 0.338848 Eh
Thermal correction to Energy 0.355839 Eh
Thermal correction to Enthalpy 0.356784 Eh
Thermal correction to Gibbs Free Energy 0.295304 Eh
Sum of electronic and zero-point Energies -620.944793 Eh
Sum of electronic and thermal Energies -620.927802 Eh
Sum of electronic and thermal Enthalpies -620.926858 Eh
Sum of electronic and thermal Free Energies -620.988338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2121 0.5184 -0.0323 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2862 -86.8549 -91.6455 -1.0485 0.7382 -0.6917

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