GENERAL INFO

Title: 000106565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.571711334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2395 0.1734 -0.1808 1.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8609 -72.0306 -83.2636 -5.1573 1.1362 -2.3572

JOB |

Energies

Energy Value Units
SCF Done: -542.571710658 Eh
Zero-point correction 0.267649 Eh
Thermal correction to Energy 0.282522 Eh
Thermal correction to Enthalpy 0.283466 Eh
Thermal correction to Gibbs Free Energy 0.225832 Eh
Sum of electronic and zero-point Energies -542.304062 Eh
Sum of electronic and thermal Energies -542.289189 Eh
Sum of electronic and thermal Enthalpies -542.288245 Eh
Sum of electronic and thermal Free Energies -542.345879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 0.1776 0.1864 1.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9538 -72.0140 -83.2081 5.1654 1.1779 2.5079

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