GENERAL INFO

Title: 000081041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.116779392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 1.7473 -0.7917 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7123 -92.1967 -87.3867 -2.4056 1.1289 3.8426

JOB |

Energies

Energy Value Units
SCF Done: -620.116788815 Eh
Zero-point correction 0.319936 Eh
Thermal correction to Energy 0.335976 Eh
Thermal correction to Enthalpy 0.336920 Eh
Thermal correction to Gibbs Free Energy 0.274666 Eh
Sum of electronic and zero-point Energies -619.796853 Eh
Sum of electronic and thermal Energies -619.780813 Eh
Sum of electronic and thermal Enthalpies -619.779868 Eh
Sum of electronic and thermal Free Energies -619.842123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6563 1.7443 0.7954 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8356 -92.1742 -87.4207 2.5978 1.1783 -3.8739

Report data Creative Commons License
This HTML file Creative Commons License