GENERAL INFO

Title: 000236679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.886915433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 0.7922 1.4333 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3175 -122.2896 -119.1662 0.5899 10.4518 -0.9797

JOB |

Energies

Energy Value Units
SCF Done: -887.886897056 Eh
Zero-point correction 0.394923 Eh
Thermal correction to Energy 0.416425 Eh
Thermal correction to Enthalpy 0.417369 Eh
Thermal correction to Gibbs Free Energy 0.343015 Eh
Sum of electronic and zero-point Energies -887.491975 Eh
Sum of electronic and thermal Energies -887.470472 Eh
Sum of electronic and thermal Enthalpies -887.469528 Eh
Sum of electronic and thermal Free Energies -887.543882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1447 -0.6690 -1.5262 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6759 -122.0739 -119.6606 0.5307 -10.4721 -1.3689

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