GENERAL INFO

Title: 000084867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 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: -1436.67052002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8189 -0.0022 0.0497 2.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4858 -107.2085 -93.1284 0.0030 -5.7081 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1436.67051855 Eh
Zero-point correction 0.174290 Eh
Thermal correction to Energy 0.186821 Eh
Thermal correction to Enthalpy 0.187765 Eh
Thermal correction to Gibbs Free Energy 0.134028 Eh
Sum of electronic and zero-point Energies -1436.496229 Eh
Sum of electronic and thermal Energies -1436.483698 Eh
Sum of electronic and thermal Enthalpies -1436.482753 Eh
Sum of electronic and thermal Free Energies -1436.536490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8186 0.0009 -0.0603 2.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2186 -107.2085 -93.1838 -0.0197 5.9820 -0.0367

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