GENERAL INFO

Title: 000108701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 5 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: -2584.06183486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4115 -3.2558 0.0091 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5309 -99.9950 -103.2844 5.6896 -0.0868 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -2584.06184305 Eh
Zero-point correction 0.066101 Eh
Thermal correction to Energy 0.077939 Eh
Thermal correction to Enthalpy 0.078883 Eh
Thermal correction to Gibbs Free Energy 0.026157 Eh
Sum of electronic and zero-point Energies -2583.995742 Eh
Sum of electronic and thermal Energies -2583.983904 Eh
Sum of electronic and thermal Enthalpies -2583.982960 Eh
Sum of electronic and thermal Free Energies -2584.035686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 -3.2657 0.0016 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6220 -98.9420 -103.2835 -6.4774 -0.0103 -0.0029

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