GENERAL INFO

Title: 000084281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1259.11348631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 0.1995 0.0000 1.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2565 -51.0404 -68.9893 5.2144 0.0014 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1259.11350130 Eh
Zero-point correction 0.077394 Eh
Thermal correction to Energy 0.086153 Eh
Thermal correction to Enthalpy 0.087097 Eh
Thermal correction to Gibbs Free Energy 0.042468 Eh
Sum of electronic and zero-point Energies -1259.036108 Eh
Sum of electronic and thermal Energies -1259.027348 Eh
Sum of electronic and thermal Enthalpies -1259.026404 Eh
Sum of electronic and thermal Free Energies -1259.071033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4563 1.1014 -0.0002 1.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0531 -47.8047 -68.9895 -4.7396 0.0006 -0.0032

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