GENERAL INFO

Title: 000013391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -783.410040952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3866 0.7674 0.0008 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9045 -53.5036 -60.8003 -1.7368 0.0006 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -783.410021746 Eh
Zero-point correction 0.087587 Eh
Thermal correction to Energy 0.095019 Eh
Thermal correction to Enthalpy 0.095963 Eh
Thermal correction to Gibbs Free Energy 0.054964 Eh
Sum of electronic and zero-point Energies -783.322434 Eh
Sum of electronic and thermal Energies -783.315003 Eh
Sum of electronic and thermal Enthalpies -783.314059 Eh
Sum of electronic and thermal Free Energies -783.355058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2578 -1.4002 0.0008 5.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9335 -57.1212 -60.8007 -6.1256 0.0002 0.0018

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