GENERAL INFO

Title: 000091345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -822.696490864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9631 2.9339 -0.0004 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5814 -59.8197 -70.0128 -0.4212 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -822.696480935 Eh
Zero-point correction 0.118255 Eh
Thermal correction to Energy 0.125851 Eh
Thermal correction to Enthalpy 0.126795 Eh
Thermal correction to Gibbs Free Energy 0.085626 Eh
Sum of electronic and zero-point Energies -822.578225 Eh
Sum of electronic and thermal Energies -822.570630 Eh
Sum of electronic and thermal Enthalpies -822.569686 Eh
Sum of electronic and thermal Free Energies -822.610855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0803 0.8589 0.0004 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4359 -57.0919 -70.0128 2.6772 -0.0011 0.0002

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