GENERAL INFO

Title: 000242816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO
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: -1857.06036160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 1.5065 -0.5277 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7477 -100.3735 -108.0658 -11.0833 2.4655 -6.0783

JOB |

Energies

Energy Value Units
SCF Done: -1857.06034895 Eh
Zero-point correction 0.153072 Eh
Thermal correction to Energy 0.166921 Eh
Thermal correction to Enthalpy 0.167865 Eh
Thermal correction to Gibbs Free Energy 0.109073 Eh
Sum of electronic and zero-point Energies -1856.907277 Eh
Sum of electronic and thermal Energies -1856.893428 Eh
Sum of electronic and thermal Enthalpies -1856.892484 Eh
Sum of electronic and thermal Free Energies -1856.951276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 1.2291 1.0167 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2795 -105.1971 -103.4571 9.1388 5.6887 6.9562

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