GENERAL INFO

Title: 000288541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl2N
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: -1320.11162247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2869 1.1656 0.0002 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6181 -88.1809 -85.5747 -3.3199 0.0041 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1320.11158262 Eh
Zero-point correction 0.113499 Eh
Thermal correction to Energy 0.122952 Eh
Thermal correction to Enthalpy 0.123896 Eh
Thermal correction to Gibbs Free Energy 0.077482 Eh
Sum of electronic and zero-point Energies -1319.998083 Eh
Sum of electronic and thermal Energies -1319.988630 Eh
Sum of electronic and thermal Enthalpies -1319.987686 Eh
Sum of electronic and thermal Free Energies -1320.034100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1939 -0.1231 0.0002 1.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6177 -68.9345 -85.5745 5.9800 0.0012 0.0040

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