GENERAL INFO

Title: 000028818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.897173645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 5.8220 0.0203 5.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7423 -107.6008 -104.0166 -11.6055 -0.0371 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -731.897313886 Eh
Zero-point correction 0.289193 Eh
Thermal correction to Energy 0.306297 Eh
Thermal correction to Enthalpy 0.307241 Eh
Thermal correction to Gibbs Free Energy 0.245262 Eh
Sum of electronic and zero-point Energies -731.608121 Eh
Sum of electronic and thermal Energies -731.591017 Eh
Sum of electronic and thermal Enthalpies -731.590073 Eh
Sum of electronic and thermal Free Energies -731.652051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 5.9141 0.0011 5.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2987 -110.8672 -104.0184 8.7055 0.0048 -0.0074

Report data Creative Commons License
This HTML file Creative Commons License