GENERAL INFO

Title: 000081499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 6 N 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: -3043.43082149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6026 -2.4486 0.0037 2.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2039 -114.2109 -115.0392 -2.7257 0.0060 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3043.43085634 Eh
Zero-point correction 0.056118 Eh
Thermal correction to Energy 0.069347 Eh
Thermal correction to Enthalpy 0.070291 Eh
Thermal correction to Gibbs Free Energy 0.013854 Eh
Sum of electronic and zero-point Energies -3043.374738 Eh
Sum of electronic and thermal Energies -3043.361509 Eh
Sum of electronic and thermal Enthalpies -3043.360565 Eh
Sum of electronic and thermal Free Energies -3043.417002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4938 2.5164 0.0004 2.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8792 -113.6969 -115.0397 3.0485 -0.0008 0.0000

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