GENERAL INFO

Title: 000263054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.412430690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4564 -1.4995 -1.4841 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8718 -102.4093 -115.4169 -4.2782 -4.7318 -1.3363

JOB |

Energies

Energy Value Units
SCF Done: -809.412392006 Eh
Zero-point correction 0.337243 Eh
Thermal correction to Energy 0.357143 Eh
Thermal correction to Enthalpy 0.358087 Eh
Thermal correction to Gibbs Free Energy 0.287485 Eh
Sum of electronic and zero-point Energies -809.075149 Eh
Sum of electronic and thermal Energies -809.055249 Eh
Sum of electronic and thermal Enthalpies -809.054305 Eh
Sum of electronic and thermal Free Energies -809.124907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 0.9875 1.8904 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6055 -102.4035 -114.6138 2.8918 6.6349 3.2674

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