GENERAL INFO

Title: 000155482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 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: -1205.85535856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 0.0000 -0.0668 0.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1658 -57.5831 -70.4637 0.0000 -0.1422 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1205.85535866 Eh
Zero-point correction 0.094346 Eh
Thermal correction to Energy 0.102077 Eh
Thermal correction to Enthalpy 0.103022 Eh
Thermal correction to Gibbs Free Energy 0.060241 Eh
Sum of electronic and zero-point Energies -1205.761013 Eh
Sum of electronic and thermal Energies -1205.753281 Eh
Sum of electronic and thermal Enthalpies -1205.752337 Eh
Sum of electronic and thermal Free Energies -1205.795117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 0.0000 -0.0672 0.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9907 -57.5831 -70.4646 0.0002 -0.0738 -0.0020

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