GENERAL INFO

Title: 000022873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16429
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: -621.306124907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 1.6067 -0.0528 1.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3294 -95.6225 -86.4190 -4.4194 0.1672 0.2640

JOB |

Energies

Energy Value Units
SCF Done: -621.306126983 Eh
Zero-point correction 0.338486 Eh
Thermal correction to Energy 0.356262 Eh
Thermal correction to Enthalpy 0.357206 Eh
Thermal correction to Gibbs Free Energy 0.290247 Eh
Sum of electronic and zero-point Energies -620.967641 Eh
Sum of electronic and thermal Energies -620.949865 Eh
Sum of electronic and thermal Enthalpies -620.948921 Eh
Sum of electronic and thermal Free Energies -621.015880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9726 -1.6091 -0.0232 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3558 -95.7159 -86.4119 -4.4529 -0.0767 -0.0769

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