GENERAL INFO

Title: 000226351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.286639879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -0.0318 -3.4898 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0204 -116.3263 -118.7444 -1.4571 4.4389 -6.5777

JOB |

Energies

Energy Value Units
SCF Done: -884.286627863 Eh
Zero-point correction 0.327515 Eh
Thermal correction to Energy 0.347683 Eh
Thermal correction to Enthalpy 0.348627 Eh
Thermal correction to Gibbs Free Energy 0.276355 Eh
Sum of electronic and zero-point Energies -883.959113 Eh
Sum of electronic and thermal Energies -883.938945 Eh
Sum of electronic and thermal Enthalpies -883.938001 Eh
Sum of electronic and thermal Free Energies -884.010273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -2.8171 2.0608 3.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9901 -112.1925 -123.6823 3.7443 -1.8869 3.5744

Report data Creative Commons License
This HTML file Creative Commons License