GENERAL INFO

Title: 000097067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 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: -952.818939654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6459 4.6232 -0.9993 6.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0835 -84.0466 -83.5304 -4.9870 -1.0593 -0.2345

JOB |

Energies

Energy Value Units
SCF Done: -952.818963987 Eh
Zero-point correction 0.118807 Eh
Thermal correction to Energy 0.130252 Eh
Thermal correction to Enthalpy 0.131196 Eh
Thermal correction to Gibbs Free Energy 0.079805 Eh
Sum of electronic and zero-point Energies -952.700157 Eh
Sum of electronic and thermal Energies -952.688712 Eh
Sum of electronic and thermal Enthalpies -952.687768 Eh
Sum of electronic and thermal Free Energies -952.739159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2955 5.0501 0.0002 6.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3669 -80.6435 -83.3917 -2.9715 0.0042 0.0166

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