GENERAL INFO

Title: 000007257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4579
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: -1205.95723090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3589 0.3495 0.0014 5.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4729 -60.4378 -70.3602 2.0129 -0.0058 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1205.95723468 Eh
Zero-point correction 0.095945 Eh
Thermal correction to Energy 0.104437 Eh
Thermal correction to Enthalpy 0.105381 Eh
Thermal correction to Gibbs Free Energy 0.062112 Eh
Sum of electronic and zero-point Energies -1205.861290 Eh
Sum of electronic and thermal Energies -1205.852798 Eh
Sum of electronic and thermal Enthalpies -1205.851854 Eh
Sum of electronic and thermal Free Energies -1205.895123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3630 -0.2773 0.0014 5.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2461 -60.3160 -70.3603 1.2666 0.0063 0.0009

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