GENERAL INFO

Title: 000222685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClO3
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: -1461.40435030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5291 1.3430 1.8828 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2772 -145.7059 -151.4624 8.3070 10.7070 -3.2230

JOB |

Energies

Energy Value Units
SCF Done: -1461.40424606 Eh
Zero-point correction 0.402381 Eh
Thermal correction to Energy 0.425768 Eh
Thermal correction to Enthalpy 0.426712 Eh
Thermal correction to Gibbs Free Energy 0.347967 Eh
Sum of electronic and zero-point Energies -1461.001865 Eh
Sum of electronic and thermal Energies -1460.978478 Eh
Sum of electronic and thermal Enthalpies -1460.977534 Eh
Sum of electronic and thermal Free Energies -1461.056279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6787 -1.8326 -0.7859 5.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8635 -147.0917 -146.9244 -9.7150 -4.1318 -2.3394

Report data Creative Commons License
This HTML file Creative Commons License