GENERAL INFO

Title: 000249735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl6N
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: -3082.68558169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9965 1.4157 -0.0003 2.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2294 -116.0926 -123.1776 -3.9745 0.0043 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -3082.68557322 Eh
Zero-point correction 0.083962 Eh
Thermal correction to Energy 0.097646 Eh
Thermal correction to Enthalpy 0.098590 Eh
Thermal correction to Gibbs Free Energy 0.040252 Eh
Sum of electronic and zero-point Energies -3082.601611 Eh
Sum of electronic and thermal Energies -3082.587927 Eh
Sum of electronic and thermal Enthalpies -3082.586983 Eh
Sum of electronic and thermal Free Energies -3082.645322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0106 1.3956 -0.0016 2.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2024 -115.3343 -123.1775 4.7205 0.0012 0.0000

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