GENERAL INFO

Title: 000226042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO2
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: -1932.18067020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7763 -1.4418 1.1040 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5445 -110.8397 -109.6084 2.6438 -0.9773 1.4222

JOB |

Energies

Energy Value Units
SCF Done: -1932.18068403 Eh
Zero-point correction 0.154426 Eh
Thermal correction to Energy 0.170380 Eh
Thermal correction to Enthalpy 0.171325 Eh
Thermal correction to Gibbs Free Energy 0.108211 Eh
Sum of electronic and zero-point Energies -1932.026258 Eh
Sum of electronic and thermal Energies -1932.010304 Eh
Sum of electronic and thermal Enthalpies -1932.009360 Eh
Sum of electronic and thermal Free Energies -1932.072473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8213 1.6935 -0.0282 5.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7873 -111.7345 -108.6964 -2.6852 -0.0634 0.0635

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