GENERAL INFO

Title: 000229044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl3NO
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: -1818.96811240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 1.0792 0.9229 1.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6779 -94.9225 -96.4225 -0.0396 2.6631 3.8331

JOB |

Energies

Energy Value Units
SCF Done: -1818.96810575 Eh
Zero-point correction 0.145627 Eh
Thermal correction to Energy 0.158936 Eh
Thermal correction to Enthalpy 0.159881 Eh
Thermal correction to Gibbs Free Energy 0.104194 Eh
Sum of electronic and zero-point Energies -1818.822479 Eh
Sum of electronic and thermal Energies -1818.809169 Eh
Sum of electronic and thermal Enthalpies -1818.808225 Eh
Sum of electronic and thermal Free Energies -1818.863912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1434 -1.0658 0.9378 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0131 -95.4252 -95.8708 -0.8646 -1.8492 -3.8142

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