GENERAL INFO

Title: 000057536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -914.764987559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8281 4.4266 -0.0267 5.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1651 -69.8127 -91.4827 1.3506 -0.0098 -0.1313

JOB |

Energies

Energy Value Units
SCF Done: -914.765003467 Eh
Zero-point correction 0.113120 Eh
Thermal correction to Energy 0.122974 Eh
Thermal correction to Enthalpy 0.123918 Eh
Thermal correction to Gibbs Free Energy 0.076890 Eh
Sum of electronic and zero-point Energies -914.651883 Eh
Sum of electronic and thermal Energies -914.642030 Eh
Sum of electronic and thermal Enthalpies -914.641086 Eh
Sum of electronic and thermal Free Energies -914.688113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8935 4.8998 -0.0019 5.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7044 -69.1976 -91.4839 4.8672 -0.0018 -0.0074

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