GENERAL INFO

Title: 000251172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O
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: -736.413080916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 -0.1951 -1.4056 1.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9635 -105.6415 -111.4514 -1.1569 3.0286 -0.8958

JOB |

Energies

Energy Value Units
SCF Done: -736.412995030 Eh
Zero-point correction 0.366087 Eh
Thermal correction to Energy 0.382564 Eh
Thermal correction to Enthalpy 0.383509 Eh
Thermal correction to Gibbs Free Energy 0.324094 Eh
Sum of electronic and zero-point Energies -736.046908 Eh
Sum of electronic and thermal Energies -736.030431 Eh
Sum of electronic and thermal Enthalpies -736.029486 Eh
Sum of electronic and thermal Free Energies -736.088901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 0.7177 1.2616 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2366 -106.8545 -110.2175 0.2094 -3.2266 -2.3031

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