GENERAL INFO

Title: 000094647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61623
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: -2584.06325219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 0.8039 0.0015 1.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7572 -102.5555 -103.5659 4.0126 -0.0019 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2584.06327185 Eh
Zero-point correction 0.066111 Eh
Thermal correction to Energy 0.078090 Eh
Thermal correction to Enthalpy 0.079034 Eh
Thermal correction to Gibbs Free Energy 0.024801 Eh
Sum of electronic and zero-point Energies -2583.997161 Eh
Sum of electronic and thermal Energies -2583.985182 Eh
Sum of electronic and thermal Enthalpies -2583.984238 Eh
Sum of electronic and thermal Free Energies -2584.038471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 -0.8333 -0.0013 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7954 -103.0854 -103.5660 -4.5777 0.0041 0.0001

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