GENERAL INFO

Title: 000221706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132629
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: -809.412341775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 0.3785 -0.3635 0.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2854 -102.5207 -109.0929 0.1477 4.2976 -3.6346

JOB |

Energies

Energy Value Units
SCF Done: -809.412280718 Eh
Zero-point correction 0.338299 Eh
Thermal correction to Energy 0.358223 Eh
Thermal correction to Enthalpy 0.359167 Eh
Thermal correction to Gibbs Free Energy 0.285453 Eh
Sum of electronic and zero-point Energies -809.073982 Eh
Sum of electronic and thermal Energies -809.054058 Eh
Sum of electronic and thermal Enthalpies -809.053113 Eh
Sum of electronic and thermal Free Energies -809.126828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.4818 -0.3375 0.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8180 -102.8375 -109.1795 -1.1244 5.5628 -0.2145

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