GENERAL INFO

Title: 000225886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.727044221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 1.1989 0.3568 1.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3021 -119.9632 -123.0816 -6.2647 -8.9424 4.0859

JOB |

Energies

Energy Value Units
SCF Done: -924.726961920 Eh
Zero-point correction 0.374834 Eh
Thermal correction to Energy 0.398059 Eh
Thermal correction to Enthalpy 0.399004 Eh
Thermal correction to Gibbs Free Energy 0.319558 Eh
Sum of electronic and zero-point Energies -924.352128 Eh
Sum of electronic and thermal Energies -924.328903 Eh
Sum of electronic and thermal Enthalpies -924.327958 Eh
Sum of electronic and thermal Free Energies -924.407404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2086 1.2219 0.2685 1.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1017 -119.6767 -123.9637 -7.1638 -8.2118 3.6707

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