GENERAL INFO

Title: 000228678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.533930924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1853 1.1139 -0.8596 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1171 -109.7617 -120.4458 -4.9923 3.3375 -5.9399

JOB |

Energies

Energy Value Units
SCF Done: -811.533925174 Eh
Zero-point correction 0.370412 Eh
Thermal correction to Energy 0.389795 Eh
Thermal correction to Enthalpy 0.390740 Eh
Thermal correction to Gibbs Free Energy 0.319436 Eh
Sum of electronic and zero-point Energies -811.163513 Eh
Sum of electronic and thermal Energies -811.144130 Eh
Sum of electronic and thermal Enthalpies -811.143186 Eh
Sum of electronic and thermal Free Energies -811.214489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9367 -1.6104 -0.6409 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9554 -105.3577 -122.3266 -7.8133 -1.5791 3.8789

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