GENERAL INFO

Title: 000185329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.188072088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1037 2.3617 1.2957 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5737 -102.5719 -110.0397 7.2995 3.8234 1.5833

JOB |

Energies

Energy Value Units
SCF Done: -808.187995541 Eh
Zero-point correction 0.314513 Eh
Thermal correction to Energy 0.333502 Eh
Thermal correction to Enthalpy 0.334447 Eh
Thermal correction to Gibbs Free Energy 0.268048 Eh
Sum of electronic and zero-point Energies -807.873482 Eh
Sum of electronic and thermal Energies -807.854493 Eh
Sum of electronic and thermal Enthalpies -807.853549 Eh
Sum of electronic and thermal Free Energies -807.919948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3787 2.3239 0.7905 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1637 -103.1654 -110.9159 6.4978 -0.1806 -0.4925

Report data Creative Commons License
This HTML file Creative Commons License