GENERAL INFO

Title: 000289563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O3
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: -886.723939098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5175 -1.3560 -2.4805 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9984 -129.2818 -125.3230 -16.8973 0.0987 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -886.724044693 Eh
Zero-point correction 0.372885 Eh
Thermal correction to Energy 0.392916 Eh
Thermal correction to Enthalpy 0.393861 Eh
Thermal correction to Gibbs Free Energy 0.326888 Eh
Sum of electronic and zero-point Energies -886.351159 Eh
Sum of electronic and thermal Energies -886.331128 Eh
Sum of electronic and thermal Enthalpies -886.330184 Eh
Sum of electronic and thermal Free Energies -886.397156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6040 1.1571 2.5263 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4961 -130.8081 -125.6878 16.3294 0.5306 -0.3082

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