GENERAL INFO

Title: 000011844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6889
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: -1205.95938845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7690 1.1445 -0.0014 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5477 -60.7090 -70.4058 4.0988 0.0035 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1205.95942077 Eh
Zero-point correction 0.096250 Eh
Thermal correction to Energy 0.104585 Eh
Thermal correction to Enthalpy 0.105529 Eh
Thermal correction to Gibbs Free Energy 0.062659 Eh
Sum of electronic and zero-point Energies -1205.863171 Eh
Sum of electronic and thermal Energies -1205.854836 Eh
Sum of electronic and thermal Enthalpies -1205.853891 Eh
Sum of electronic and thermal Free Energies -1205.896762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8930 0.5993 0.0014 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9567 -59.1100 -70.4066 -2.9094 0.0041 -0.0005

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