GENERAL INFO

Title: 000288344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl4N
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: -2163.94375784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6074 -2.6225 -0.1764 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7433 -90.8479 -99.3733 -9.1997 -0.2277 1.3567

JOB |

Energies

Energy Value Units
SCF Done: -2163.94377027 Eh
Zero-point correction 0.104632 Eh
Thermal correction to Energy 0.116283 Eh
Thermal correction to Enthalpy 0.117228 Eh
Thermal correction to Gibbs Free Energy 0.065963 Eh
Sum of electronic and zero-point Energies -2163.839139 Eh
Sum of electronic and thermal Energies -2163.827487 Eh
Sum of electronic and thermal Enthalpies -2163.826543 Eh
Sum of electronic and thermal Free Energies -2163.877808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 3.0695 0.0140 3.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7597 -83.9170 -99.3985 -2.9991 -0.0236 0.0307

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