GENERAL INFO

Title: 000296729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2N2
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: -1414.57491506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 0.2104 -0.2959 0.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4173 -100.5948 -93.3239 1.3376 -1.6558 -2.5588

JOB |

Energies

Energy Value Units
SCF Done: -1414.57490102 Eh
Zero-point correction 0.156444 Eh
Thermal correction to Energy 0.168326 Eh
Thermal correction to Enthalpy 0.169270 Eh
Thermal correction to Gibbs Free Energy 0.116262 Eh
Sum of electronic and zero-point Energies -1414.418457 Eh
Sum of electronic and thermal Energies -1414.406575 Eh
Sum of electronic and thermal Enthalpies -1414.405631 Eh
Sum of electronic and thermal Free Energies -1414.458639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 0.0089 0.3257 0.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1045 -101.0064 -92.3478 -2.2575 -1.8245 0.2080

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