GENERAL INFO

Title: 000069140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42642
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: -860.744337934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6163 -0.7174 0.0000 0.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5364 -71.9778 -74.0670 4.3446 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -860.744309788 Eh
Zero-point correction 0.123384 Eh
Thermal correction to Energy 0.131485 Eh
Thermal correction to Enthalpy 0.132429 Eh
Thermal correction to Gibbs Free Energy 0.089888 Eh
Sum of electronic and zero-point Energies -860.620926 Eh
Sum of electronic and thermal Energies -860.612825 Eh
Sum of electronic and thermal Enthalpies -860.611881 Eh
Sum of electronic and thermal Free Energies -860.654421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2987 -0.8972 0.0000 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4595 -67.1884 -74.0664 -8.3982 0.0000 0.0000

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