GENERAL INFO

Title: 000205845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl3NO2
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: -1970.25746542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5768 -1.0700 -0.8385 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8743 -135.7403 -111.6554 -6.8966 -4.0036 0.4883

JOB |

Energies

Energy Value Units
SCF Done: -1970.25747168 Eh
Zero-point correction 0.163165 Eh
Thermal correction to Energy 0.178220 Eh
Thermal correction to Enthalpy 0.179164 Eh
Thermal correction to Gibbs Free Energy 0.117839 Eh
Sum of electronic and zero-point Energies -1970.094307 Eh
Sum of electronic and thermal Energies -1970.079252 Eh
Sum of electronic and thermal Enthalpies -1970.078308 Eh
Sum of electronic and thermal Free Energies -1970.139633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5551 -1.0706 0.9020 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3452 -136.6928 -111.4695 5.9090 -4.2219 -0.1204

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