GENERAL INFO

Title: 000236740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136159
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: -1857.05072430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5747 -2.3510 -0.0005 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6432 -97.4277 -105.8808 16.0523 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1857.05069918 Eh
Zero-point correction 0.151711 Eh
Thermal correction to Energy 0.165040 Eh
Thermal correction to Enthalpy 0.165984 Eh
Thermal correction to Gibbs Free Energy 0.110023 Eh
Sum of electronic and zero-point Energies -1856.898988 Eh
Sum of electronic and thermal Energies -1856.885659 Eh
Sum of electronic and thermal Enthalpies -1856.884715 Eh
Sum of electronic and thermal Free Energies -1856.940676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6306 -2.2882 -0.0018 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3003 -97.6187 -105.8807 15.2984 0.0083 0.0049

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