GENERAL INFO

Title: 000246010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2
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: -1261.22621218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8095 -2.3642 0.7112 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3726 -74.8004 -71.7288 2.4767 -0.0770 -0.2969

JOB |

Energies

Energy Value Units
SCF Done: -1261.22623246 Eh
Zero-point correction 0.110749 Eh
Thermal correction to Energy 0.120500 Eh
Thermal correction to Enthalpy 0.121444 Eh
Thermal correction to Gibbs Free Energy 0.073942 Eh
Sum of electronic and zero-point Energies -1261.115483 Eh
Sum of electronic and thermal Energies -1261.105732 Eh
Sum of electronic and thermal Enthalpies -1261.104788 Eh
Sum of electronic and thermal Free Energies -1261.152290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 -3.8936 -0.3730 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4095 -71.2914 -71.8057 -3.3508 0.2629 0.7985

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