GENERAL INFO

Title: 000140539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72636
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: -860.746409990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9585 2.1743 0.0001 4.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6748 -62.0265 -74.0326 5.1836 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -860.746370061 Eh
Zero-point correction 0.123488 Eh
Thermal correction to Energy 0.131601 Eh
Thermal correction to Enthalpy 0.132545 Eh
Thermal correction to Gibbs Free Energy 0.089955 Eh
Sum of electronic and zero-point Energies -860.622882 Eh
Sum of electronic and thermal Energies -860.614769 Eh
Sum of electronic and thermal Enthalpies -860.613825 Eh
Sum of electronic and thermal Free Energies -860.656415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4836 0.5419 0.0001 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3535 -59.4525 -74.0317 -0.1976 -0.0002 0.0007

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