GENERAL INFO

Title: 000256115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32Cl2O3
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: -2039.75634130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6276 -0.9881 4.3741 6.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2137 -177.2593 -186.8034 0.6839 2.8112 3.3580

JOB |

Energies

Energy Value Units
SCF Done: -2039.75640645 Eh
Zero-point correction 0.503663 Eh
Thermal correction to Energy 0.531825 Eh
Thermal correction to Enthalpy 0.532769 Eh
Thermal correction to Gibbs Free Energy 0.444755 Eh
Sum of electronic and zero-point Energies -2039.252743 Eh
Sum of electronic and thermal Energies -2039.224581 Eh
Sum of electronic and thermal Enthalpies -2039.223637 Eh
Sum of electronic and thermal Free Energies -2039.311651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8108 0.4141 -4.2681 6.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8572 -177.0723 -185.9692 -3.7746 -0.2762 2.3020

Report data Creative Commons License
This HTML file Creative Commons License