GENERAL INFO

Title: 000064171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -770.193126838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4224 2.0673 0.8179 2.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6670 -108.9816 -104.2333 1.5896 2.7712 3.8285

JOB |

Energies

Energy Value Units
SCF Done: -770.193245931 Eh
Zero-point correction 0.316631 Eh
Thermal correction to Energy 0.331700 Eh
Thermal correction to Enthalpy 0.332644 Eh
Thermal correction to Gibbs Free Energy 0.272766 Eh
Sum of electronic and zero-point Energies -769.876614 Eh
Sum of electronic and thermal Energies -769.861546 Eh
Sum of electronic and thermal Enthalpies -769.860602 Eh
Sum of electronic and thermal Free Energies -769.920480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 -1.5390 1.5260 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8464 -111.0597 -101.6929 0.2723 -3.4333 -0.8322

Report data Creative Commons License
This HTML file Creative Commons License