GENERAL INFO

Title: 000010693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6447
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: -2584.08012887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -3.6793 -0.0007 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0459 -92.5417 -104.9169 0.0198 0.0001 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2584.08012888 Eh
Zero-point correction 0.067872 Eh
Thermal correction to Energy 0.079986 Eh
Thermal correction to Enthalpy 0.080930 Eh
Thermal correction to Gibbs Free Energy 0.028224 Eh
Sum of electronic and zero-point Energies -2584.012256 Eh
Sum of electronic and thermal Energies -2584.000143 Eh
Sum of electronic and thermal Enthalpies -2583.999198 Eh
Sum of electronic and thermal Free Energies -2584.051905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.6793 -0.0007 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0459 -91.1802 -104.9169 0.0016 -0.0001 -0.0026

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