GENERAL INFO

Title: 000057819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -886.691724627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 -1.9629 -1.0564 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5223 -119.5532 -121.0188 -9.4660 3.6784 -0.2186

JOB |

Energies

Energy Value Units
SCF Done: -886.691721285 Eh
Zero-point correction 0.369676 Eh
Thermal correction to Energy 0.392861 Eh
Thermal correction to Enthalpy 0.393805 Eh
Thermal correction to Gibbs Free Energy 0.313950 Eh
Sum of electronic and zero-point Energies -886.322046 Eh
Sum of electronic and thermal Energies -886.298860 Eh
Sum of electronic and thermal Enthalpies -886.297916 Eh
Sum of electronic and thermal Free Energies -886.377771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3887 1.9621 -1.0418 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0409 -119.2671 -120.7370 -9.5780 -4.2073 0.4446

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