GENERAL INFO

Title: 000235953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O2
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: -813.948810318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -1.0263 0.8016 1.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6013 -112.6579 -119.1211 -2.7560 1.2963 3.1779

JOB |

Energies

Energy Value Units
SCF Done: -813.948811791 Eh
Zero-point correction 0.409818 Eh
Thermal correction to Energy 0.432964 Eh
Thermal correction to Enthalpy 0.433908 Eh
Thermal correction to Gibbs Free Energy 0.354147 Eh
Sum of electronic and zero-point Energies -813.538994 Eh
Sum of electronic and thermal Energies -813.515848 Eh
Sum of electronic and thermal Enthalpies -813.514904 Eh
Sum of electronic and thermal Free Energies -813.594665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 -1.2527 -0.7010 1.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1973 -111.1693 -118.9278 0.0642 2.8648 -2.6495

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