GENERAL INFO

Title: 000232224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.252658678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1516 2.0270 -0.7362 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3830 -104.2564 -101.9452 -0.5611 0.3923 1.1892

JOB |

Energies

Energy Value Units
SCF Done: -734.252638196 Eh
Zero-point correction 0.336060 Eh
Thermal correction to Energy 0.353316 Eh
Thermal correction to Enthalpy 0.354260 Eh
Thermal correction to Gibbs Free Energy 0.291854 Eh
Sum of electronic and zero-point Energies -733.916578 Eh
Sum of electronic and thermal Energies -733.899322 Eh
Sum of electronic and thermal Enthalpies -733.898378 Eh
Sum of electronic and thermal Free Energies -733.960785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 -2.0625 0.6253 2.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4557 -104.2882 -101.8068 0.9917 -0.5206 1.0212

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