GENERAL INFO

Title: 000028811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 1
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: -1321.29046197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8146 -3.1169 -0.4378 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1464 -85.8064 -81.2035 4.5396 0.8293 -5.6161

JOB |

Energies

Energy Value Units
SCF Done: -1321.29046783 Eh
Zero-point correction 0.133981 Eh
Thermal correction to Energy 0.145425 Eh
Thermal correction to Enthalpy 0.146370 Eh
Thermal correction to Gibbs Free Energy 0.094164 Eh
Sum of electronic and zero-point Energies -1321.156486 Eh
Sum of electronic and thermal Energies -1321.145042 Eh
Sum of electronic and thermal Enthalpies -1321.144098 Eh
Sum of electronic and thermal Free Energies -1321.196304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4729 -3.1426 0.6862 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0310 -86.5474 -82.0674 -5.7840 1.1048 6.1082

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