GENERAL INFO

Title: 000084634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 2
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: -1261.20121039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5817 1.2775 0.7226 1.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5136 -72.3902 -74.0237 -2.3460 1.3022 0.3448

JOB |

Energies

Energy Value Units
SCF Done: -1261.20122475 Eh
Zero-point correction 0.112680 Eh
Thermal correction to Energy 0.122383 Eh
Thermal correction to Enthalpy 0.123327 Eh
Thermal correction to Gibbs Free Energy 0.076954 Eh
Sum of electronic and zero-point Energies -1261.088545 Eh
Sum of electronic and thermal Energies -1261.078842 Eh
Sum of electronic and thermal Enthalpies -1261.077898 Eh
Sum of electronic and thermal Free Energies -1261.124270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2823 1.2991 0.8512 1.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8983 -67.4374 -73.8541 -2.8055 1.2294 -0.0935

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