GENERAL INFO

Title: 000175722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107027
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: -889.094905774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1890 -0.0281 0.2207 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3193 -124.0115 -123.3281 0.0474 -0.8296 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -889.094972818 Eh
Zero-point correction 0.424925 Eh
Thermal correction to Energy 0.443263 Eh
Thermal correction to Enthalpy 0.444207 Eh
Thermal correction to Gibbs Free Energy 0.379577 Eh
Sum of electronic and zero-point Energies -888.670048 Eh
Sum of electronic and thermal Energies -888.651710 Eh
Sum of electronic and thermal Enthalpies -888.650766 Eh
Sum of electronic and thermal Free Energies -888.715396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1889 0.0141 -0.2223 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3940 -124.0101 -123.3443 0.0373 0.9776 0.0283

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