GENERAL INFO

Title: 000183496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Cl 1 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: -1612.48818426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9103 1.2991 0.1061 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0125 -161.2767 -171.0962 -4.7478 0.1092 13.5041

JOB |

Energies

Energy Value Units
SCF Done: -1612.48813873 Eh
Zero-point correction 0.403363 Eh
Thermal correction to Energy 0.429816 Eh
Thermal correction to Enthalpy 0.430761 Eh
Thermal correction to Gibbs Free Energy 0.341706 Eh
Sum of electronic and zero-point Energies -1612.084776 Eh
Sum of electronic and thermal Energies -1612.058322 Eh
Sum of electronic and thermal Enthalpies -1612.057378 Eh
Sum of electronic and thermal Free Energies -1612.146432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0422 -1.2008 0.0254 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9718 -160.1512 -171.2579 2.3203 -0.7995 13.6701

Report data Creative Commons License
This HTML file Creative Commons License