GENERAL INFO

Title: 000228972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.709289674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4415 -3.3565 0.2248 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6704 -112.2717 -99.5627 -11.5246 0.9289 1.2484

JOB |

Energies

Energy Value Units
SCF Done: -662.709266640 Eh
Zero-point correction 0.397880 Eh
Thermal correction to Energy 0.417337 Eh
Thermal correction to Enthalpy 0.418281 Eh
Thermal correction to Gibbs Free Energy 0.347698 Eh
Sum of electronic and zero-point Energies -662.311387 Eh
Sum of electronic and thermal Energies -662.291930 Eh
Sum of electronic and thermal Enthalpies -662.290985 Eh
Sum of electronic and thermal Free Energies -662.361569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4793 3.3574 -0.0941 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2884 -112.9108 -99.4823 11.7984 -0.4848 0.7298

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