GENERAL INFO

Title: 000282631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H12Cl3N
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: -2317.07304872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2809 -1.4929 -1.0566 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7157 -177.5715 -172.3263 -11.9382 -8.1464 6.6899

JOB |

Energies

Energy Value Units
SCF Done: -2317.07306902 Eh
Zero-point correction 0.274349 Eh
Thermal correction to Energy 0.295803 Eh
Thermal correction to Enthalpy 0.296747 Eh
Thermal correction to Gibbs Free Energy 0.221842 Eh
Sum of electronic and zero-point Energies -2316.798720 Eh
Sum of electronic and thermal Energies -2316.777266 Eh
Sum of electronic and thermal Enthalpies -2316.776322 Eh
Sum of electronic and thermal Free Energies -2316.851227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 -1.6993 -0.7044 1.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5203 -175.2906 -175.5825 -14.4796 -5.9999 6.8401

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