GENERAL INFO

Title: 000007262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4574
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: -1205.96369876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5500 -1.7587 -0.0007 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5862 -53.1407 -70.3739 5.7746 0.0014 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1205.96370799 Eh
Zero-point correction 0.096134 Eh
Thermal correction to Energy 0.104517 Eh
Thermal correction to Enthalpy 0.105461 Eh
Thermal correction to Gibbs Free Energy 0.062405 Eh
Sum of electronic and zero-point Energies -1205.867574 Eh
Sum of electronic and thermal Energies -1205.859191 Eh
Sum of electronic and thermal Enthalpies -1205.858247 Eh
Sum of electronic and thermal Free Energies -1205.901303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3993 1.8805 0.0000 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3729 -52.2566 -70.3737 4.3110 0.0003 -0.0017

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