GENERAL INFO

Title: 000094536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1300.50708479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 4.6152 0.0982 5.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4235 -70.5218 -83.7823 3.6844 -0.1133 0.1410

JOB |

Energies

Energy Value Units
SCF Done: -1300.50705954 Eh
Zero-point correction 0.140068 Eh
Thermal correction to Energy 0.151766 Eh
Thermal correction to Enthalpy 0.152711 Eh
Thermal correction to Gibbs Free Energy 0.102900 Eh
Sum of electronic and zero-point Energies -1300.366992 Eh
Sum of electronic and thermal Energies -1300.355293 Eh
Sum of electronic and thermal Enthalpies -1300.354349 Eh
Sum of electronic and thermal Free Energies -1300.404160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 -3.9337 0.0077 5.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2550 -66.2936 -83.7849 -2.4460 -0.0221 -0.0180

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