GENERAL INFO

Title: 000197616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.701232805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6213 2.7496 -0.5853 4.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5076 -113.9239 -125.2650 10.0930 1.4105 -2.8760

JOB |

Energies

Energy Value Units
SCF Done: -924.701188486 Eh
Zero-point correction 0.374202 Eh
Thermal correction to Energy 0.397648 Eh
Thermal correction to Enthalpy 0.398592 Eh
Thermal correction to Gibbs Free Energy 0.318799 Eh
Sum of electronic and zero-point Energies -924.326987 Eh
Sum of electronic and thermal Energies -924.303541 Eh
Sum of electronic and thermal Enthalpies -924.302596 Eh
Sum of electronic and thermal Free Energies -924.382389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9978 -2.2432 -0.0518 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0444 -110.6117 -125.9467 -3.0561 -3.3005 0.6464

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