GENERAL INFO

Title: 000251305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155124
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: -544.895761359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 0.7856 1.6099 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9991 -84.1429 -85.5740 -1.7091 -1.3188 -1.2017

JOB |

Energies

Energy Value Units
SCF Done: -544.895752635 Eh
Zero-point correction 0.309788 Eh
Thermal correction to Energy 0.326507 Eh
Thermal correction to Enthalpy 0.327452 Eh
Thermal correction to Gibbs Free Energy 0.264484 Eh
Sum of electronic and zero-point Energies -544.585964 Eh
Sum of electronic and thermal Energies -544.569245 Eh
Sum of electronic and thermal Enthalpies -544.568301 Eh
Sum of electronic and thermal Free Energies -544.631268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4829 -0.7290 -1.6462 1.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0692 -83.8962 -85.6888 1.9658 1.6012 -1.0926

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