GENERAL INFO

Title: 000250139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.308077246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 -1.4866 0.6473 2.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2342 -100.9861 -95.2219 -0.3542 -1.1987 3.0772

JOB |

Energies

Energy Value Units
SCF Done: -660.308056486 Eh
Zero-point correction 0.352964 Eh
Thermal correction to Energy 0.371275 Eh
Thermal correction to Enthalpy 0.372219 Eh
Thermal correction to Gibbs Free Energy 0.303758 Eh
Sum of electronic and zero-point Energies -659.955092 Eh
Sum of electronic and thermal Energies -659.936782 Eh
Sum of electronic and thermal Enthalpies -659.935838 Eh
Sum of electronic and thermal Free Energies -660.004298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 1.5089 0.5882 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9025 -101.2649 -95.0186 -0.7033 1.0837 -2.8755

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