GENERAL INFO

Title: 000232762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15Cl3
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: -2302.24554990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.0103 -0.0023 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7356 -192.2971 -177.2080 -0.1200 9.6032 -1.4314

JOB |

Energies

Energy Value Units
SCF Done: -2302.24554749 Eh
Zero-point correction 0.307885 Eh
Thermal correction to Energy 0.330626 Eh
Thermal correction to Enthalpy 0.331570 Eh
Thermal correction to Gibbs Free Energy 0.252372 Eh
Sum of electronic and zero-point Energies -2301.937663 Eh
Sum of electronic and thermal Energies -2301.914921 Eh
Sum of electronic and thermal Enthalpies -2301.913977 Eh
Sum of electronic and thermal Free Energies -2301.993176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -0.0019 0.0023 0.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3227 -191.9145 -177.0042 0.0193 -1.2330 -9.4737

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