GENERAL INFO

Title: 000221363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30Cl2O2
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: -1963.46281950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -0.8325 -0.0260 0.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8377 -169.1033 -184.2497 0.3564 -9.8445 0.5476

JOB |

Energies

Energy Value Units
SCF Done: -1963.46291113 Eh
Zero-point correction 0.470139 Eh
Thermal correction to Energy 0.499747 Eh
Thermal correction to Enthalpy 0.500691 Eh
Thermal correction to Gibbs Free Energy 0.411094 Eh
Sum of electronic and zero-point Energies -1962.992772 Eh
Sum of electronic and thermal Energies -1962.963164 Eh
Sum of electronic and thermal Enthalpies -1962.962220 Eh
Sum of electronic and thermal Free Energies -1963.051817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.0051 -0.8323 0.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1674 -182.9388 -169.1066 9.5154 -0.0180 0.0109

Report data Creative Commons License
This HTML file Creative Commons License