GENERAL INFO

Title: 000156594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1 O 1
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: -1740.46450451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8936 0.4667 -0.0002 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8753 -76.6496 -83.9471 -7.0982 0.0021 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1740.46449888 Eh
Zero-point correction 0.089626 Eh
Thermal correction to Energy 0.100398 Eh
Thermal correction to Enthalpy 0.101342 Eh
Thermal correction to Gibbs Free Energy 0.052021 Eh
Sum of electronic and zero-point Energies -1740.374873 Eh
Sum of electronic and thermal Energies -1740.364101 Eh
Sum of electronic and thermal Enthalpies -1740.363156 Eh
Sum of electronic and thermal Free Energies -1740.412478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9259 0.1651 -0.0001 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3561 -78.2506 -83.9478 -9.4615 -0.0002 -0.0002

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