GENERAL INFO

Title: 000069163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42598
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: -860.744304679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 -1.6512 0.0000 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8456 -64.6463 -74.0353 -8.0009 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -860.744345801 Eh
Zero-point correction 0.123318 Eh
Thermal correction to Energy 0.131437 Eh
Thermal correction to Enthalpy 0.132381 Eh
Thermal correction to Gibbs Free Energy 0.089768 Eh
Sum of electronic and zero-point Energies -860.621028 Eh
Sum of electronic and thermal Energies -860.612909 Eh
Sum of electronic and thermal Enthalpies -860.611965 Eh
Sum of electronic and thermal Free Energies -860.654578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2679 -1.7326 0.0000 2.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6899 -63.9106 -74.0362 -8.3638 0.0001 -0.0001

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