GENERAL INFO

Title: 000011928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -860.748030062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 2.8997 0.0003 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9110 -63.7017 -74.0586 -6.3513 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -860.748094308 Eh
Zero-point correction 0.123278 Eh
Thermal correction to Energy 0.131393 Eh
Thermal correction to Enthalpy 0.132337 Eh
Thermal correction to Gibbs Free Energy 0.089726 Eh
Sum of electronic and zero-point Energies -860.624817 Eh
Sum of electronic and thermal Energies -860.616701 Eh
Sum of electronic and thermal Enthalpies -860.615757 Eh
Sum of electronic and thermal Free Energies -860.658368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3609 2.6578 0.0003 4.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9535 -62.5089 -74.0593 -4.6597 0.0000 0.0004

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