GENERAL INFO

Title: 000111698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.113723079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 0.4248 0.7514 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8444 -85.6910 -78.6715 5.1980 -2.4663 -1.2572

JOB |

Energies

Energy Value Units
SCF Done: -546.113710454 Eh
Zero-point correction 0.333790 Eh
Thermal correction to Energy 0.351263 Eh
Thermal correction to Enthalpy 0.352208 Eh
Thermal correction to Gibbs Free Energy 0.285379 Eh
Sum of electronic and zero-point Energies -545.779920 Eh
Sum of electronic and thermal Energies -545.762447 Eh
Sum of electronic and thermal Enthalpies -545.761503 Eh
Sum of electronic and thermal Free Energies -545.828331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7580 -0.3295 -0.7541 1.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7782 -85.1769 -78.8893 -5.4201 2.2060 -1.6061

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