GENERAL INFO

Title: 000285795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl3NO2
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: -1778.75139366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 2.1822 -0.5957 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4084 -78.1565 -83.5023 1.0215 2.0731 1.5513

JOB |

Energies

Energy Value Units
SCF Done: -1778.75138398 Eh
Zero-point correction 0.111868 Eh
Thermal correction to Energy 0.123097 Eh
Thermal correction to Enthalpy 0.124042 Eh
Thermal correction to Gibbs Free Energy 0.073565 Eh
Sum of electronic and zero-point Energies -1778.639516 Eh
Sum of electronic and thermal Energies -1778.628286 Eh
Sum of electronic and thermal Enthalpies -1778.627342 Eh
Sum of electronic and thermal Free Energies -1778.677819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -2.1641 -0.6603 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8202 -78.0553 -83.5620 2.3659 -1.4011 -1.4583

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