GENERAL INFO

Title: 000188655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 O 2
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: -1496.87395330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4654 -1.5459 1.7417 5.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1562 -155.4176 -162.9029 0.9803 -0.8103 -1.3482

JOB |

Energies

Energy Value Units
SCF Done: -1496.87392887 Eh
Zero-point correction 0.349687 Eh
Thermal correction to Energy 0.372937 Eh
Thermal correction to Enthalpy 0.373881 Eh
Thermal correction to Gibbs Free Energy 0.292306 Eh
Sum of electronic and zero-point Energies -1496.524241 Eh
Sum of electronic and thermal Energies -1496.500992 Eh
Sum of electronic and thermal Enthalpies -1496.500048 Eh
Sum of electronic and thermal Free Energies -1496.581623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3568 -2.5626 -0.1686 5.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4920 -160.2224 -159.2432 1.7760 -0.2868 4.2532

Report data Creative Commons License
This HTML file Creative Commons License