GENERAL INFO

Title: 000221728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130657
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: -924.724734257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8905 0.8228 -0.2313 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9173 -131.4816 -114.3397 6.4068 8.8657 4.1363

JOB |

Energies

Energy Value Units
SCF Done: -924.724689047 Eh
Zero-point correction 0.374581 Eh
Thermal correction to Energy 0.397932 Eh
Thermal correction to Enthalpy 0.398877 Eh
Thermal correction to Gibbs Free Energy 0.317288 Eh
Sum of electronic and zero-point Energies -924.350108 Eh
Sum of electronic and thermal Energies -924.326757 Eh
Sum of electronic and thermal Enthalpies -924.325812 Eh
Sum of electronic and thermal Free Energies -924.407401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8780 0.0126 -0.8689 1.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1677 -115.8911 -131.9622 6.8251 -3.9796 -0.7254

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