GENERAL INFO

Title: 000206001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.564089722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 -0.3307 -0.1714 1.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9509 -76.7556 -83.8098 -3.8250 -1.6082 1.3178

JOB |

Energies

Energy Value Units
SCF Done: -542.564102692 Eh
Zero-point correction 0.268356 Eh
Thermal correction to Energy 0.282418 Eh
Thermal correction to Enthalpy 0.283362 Eh
Thermal correction to Gibbs Free Energy 0.229217 Eh
Sum of electronic and zero-point Energies -542.295747 Eh
Sum of electronic and thermal Energies -542.281685 Eh
Sum of electronic and thermal Enthalpies -542.280740 Eh
Sum of electronic and thermal Free Energies -542.334886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8529 -0.2645 -0.1674 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5759 -77.1768 -83.6895 -3.4564 -1.7570 1.5696

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