GENERAL INFO

Title: 000298623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl2N
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: -1320.12456630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9722 -0.7399 0.0000 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0963 -71.7424 -85.5190 -5.6825 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1320.12454899 Eh
Zero-point correction 0.113812 Eh
Thermal correction to Energy 0.123238 Eh
Thermal correction to Enthalpy 0.124182 Eh
Thermal correction to Gibbs Free Energy 0.078098 Eh
Sum of electronic and zero-point Energies -1320.010737 Eh
Sum of electronic and thermal Energies -1320.001311 Eh
Sum of electronic and thermal Enthalpies -1320.000367 Eh
Sum of electronic and thermal Free Energies -1320.046451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5543 1.6900 0.0000 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5618 -70.3300 -85.5184 -1.6960 0.0000 -0.0001

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