GENERAL INFO

Title: 000069139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42643
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: -860.740432682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 3.9959 0.0000 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0340 -69.6932 -74.0496 2.5840 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -860.740434258 Eh
Zero-point correction 0.123356 Eh
Thermal correction to Energy 0.131469 Eh
Thermal correction to Enthalpy 0.132414 Eh
Thermal correction to Gibbs Free Energy 0.089836 Eh
Sum of electronic and zero-point Energies -860.617079 Eh
Sum of electronic and thermal Energies -860.608965 Eh
Sum of electronic and thermal Enthalpies -860.608021 Eh
Sum of electronic and thermal Free Energies -860.650598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7058 3.1713 0.0000 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3849 -64.6576 -74.0489 5.0182 0.0000 0.0000

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