GENERAL INFO

Title: 000229711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141378
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: -734.275192202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 -1.4958 -0.6263 1.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4482 -104.1856 -102.8093 0.7861 0.7540 -0.5275

JOB |

Energies

Energy Value Units
SCF Done: -734.275178502 Eh
Zero-point correction 0.334442 Eh
Thermal correction to Energy 0.352998 Eh
Thermal correction to Enthalpy 0.353943 Eh
Thermal correction to Gibbs Free Energy 0.285472 Eh
Sum of electronic and zero-point Energies -733.940737 Eh
Sum of electronic and thermal Energies -733.922180 Eh
Sum of electronic and thermal Enthalpies -733.921236 Eh
Sum of electronic and thermal Free Energies -733.989706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4874 -1.5280 -0.5499 1.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7722 -103.9250 -102.7997 0.4212 0.5281 -0.4546

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