GENERAL INFO

Title: 000108800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1359.38524322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0895 5.1390 -0.0008 5.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9797 -84.8723 -91.5895 -4.7124 0.0003 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1359.38525241 Eh
Zero-point correction 0.140806 Eh
Thermal correction to Energy 0.151927 Eh
Thermal correction to Enthalpy 0.152871 Eh
Thermal correction to Gibbs Free Energy 0.103147 Eh
Sum of electronic and zero-point Energies -1359.244447 Eh
Sum of electronic and thermal Energies -1359.233325 Eh
Sum of electronic and thermal Enthalpies -1359.232381 Eh
Sum of electronic and thermal Free Energies -1359.282106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 5.1393 0.0008 5.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2660 -82.1576 -91.5896 4.5870 0.0002 0.0018

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