GENERAL INFO

Title: 000228713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142161
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: -887.917368702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 -0.3789 -0.3544 0.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8302 -117.8824 -123.3405 -0.2684 -4.7858 -4.5659

JOB |

Energies

Energy Value Units
SCF Done: -887.917391936 Eh
Zero-point correction 0.392666 Eh
Thermal correction to Energy 0.414620 Eh
Thermal correction to Enthalpy 0.415564 Eh
Thermal correction to Gibbs Free Energy 0.340187 Eh
Sum of electronic and zero-point Energies -887.524726 Eh
Sum of electronic and thermal Energies -887.502772 Eh
Sum of electronic and thermal Enthalpies -887.501828 Eh
Sum of electronic and thermal Free Energies -887.577205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 -0.3397 -0.3183 0.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7885 -117.5788 -122.6504 -2.7791 -5.8557 -3.2462

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