GENERAL INFO

Title: 000228314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.955305473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 -2.5157 -1.6923 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1113 -85.9388 -84.2025 -0.6494 -0.6638 -4.5975

JOB |

Energies

Energy Value Units
SCF Done: -544.955414875 Eh
Zero-point correction 0.313827 Eh
Thermal correction to Energy 0.328993 Eh
Thermal correction to Enthalpy 0.329937 Eh
Thermal correction to Gibbs Free Energy 0.271820 Eh
Sum of electronic and zero-point Energies -544.641588 Eh
Sum of electronic and thermal Energies -544.626422 Eh
Sum of electronic and thermal Enthalpies -544.625478 Eh
Sum of electronic and thermal Free Energies -544.683595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 2.1309 2.1114 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1903 -84.2793 -85.8765 0.7587 1.0266 -4.6010

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