GENERAL INFO

Title: 000190106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 1 O 1
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: -1381.29225917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6323 -0.9416 -0.2722 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3992 -143.6379 -145.0854 7.3795 2.5925 4.4847

JOB |

Energies

Energy Value Units
SCF Done: -1381.29223850 Eh
Zero-point correction 0.296986 Eh
Thermal correction to Energy 0.316251 Eh
Thermal correction to Enthalpy 0.317195 Eh
Thermal correction to Gibbs Free Energy 0.246613 Eh
Sum of electronic and zero-point Energies -1380.995253 Eh
Sum of electronic and thermal Energies -1380.975988 Eh
Sum of electronic and thermal Enthalpies -1380.975043 Eh
Sum of electronic and thermal Free Energies -1381.045626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 0.8787 0.0927 1.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3941 -139.2695 -146.6338 -8.4745 -0.6733 4.1374

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