GENERAL INFO

Title: 000268972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl3N
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: -1818.74597596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 -0.3389 0.0002 0.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2213 -109.7181 -103.1479 -7.2916 0.0009 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1818.74598446 Eh
Zero-point correction 0.130646 Eh
Thermal correction to Energy 0.143285 Eh
Thermal correction to Enthalpy 0.144229 Eh
Thermal correction to Gibbs Free Energy 0.090050 Eh
Sum of electronic and zero-point Energies -1818.615338 Eh
Sum of electronic and thermal Energies -1818.602699 Eh
Sum of electronic and thermal Enthalpies -1818.601755 Eh
Sum of electronic and thermal Free Energies -1818.655934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 0.8266 0.0002 0.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7135 -82.1319 -103.1471 0.2220 0.0001 0.0010

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