GENERAL INFO

Title: 000180561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -887.846445623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9599 1.8312 -2.5693 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7429 -120.9377 -132.7452 2.6512 -11.0018 5.8623

JOB |

Energies

Energy Value Units
SCF Done: -887.846352290 Eh
Zero-point correction 0.390797 Eh
Thermal correction to Energy 0.413431 Eh
Thermal correction to Enthalpy 0.414375 Eh
Thermal correction to Gibbs Free Energy 0.334317 Eh
Sum of electronic and zero-point Energies -887.455555 Eh
Sum of electronic and thermal Energies -887.432921 Eh
Sum of electronic and thermal Enthalpies -887.431977 Eh
Sum of electronic and thermal Free Energies -887.512036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0023 -3.0257 0.8462 3.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1371 -134.5719 -118.6752 11.2978 1.1194 0.9438

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