GENERAL INFO

Title: 000131163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -889.055792894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 -0.5171 -1.6972 1.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6801 -145.5765 -120.1227 10.6681 -1.1364 0.5455

JOB |

Energies

Energy Value Units
SCF Done: -889.055794149 Eh
Zero-point correction 0.412081 Eh
Thermal correction to Energy 0.437017 Eh
Thermal correction to Enthalpy 0.437961 Eh
Thermal correction to Gibbs Free Energy 0.351789 Eh
Sum of electronic and zero-point Energies -888.643713 Eh
Sum of electronic and thermal Energies -888.618777 Eh
Sum of electronic and thermal Enthalpies -888.617833 Eh
Sum of electronic and thermal Free Energies -888.704005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8293 0.5474 1.6970 1.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3420 -143.1854 -119.8860 -13.7590 0.9872 -0.6889

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