GENERAL INFO

Title: 000274879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl3NO3
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: -1969.19833403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4449 3.5136 -1.2125 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0051 -109.9269 -106.2835 0.6813 -0.8263 6.6900

JOB |

Energies

Energy Value Units
SCF Done: -1969.19829844 Eh
Zero-point correction 0.147981 Eh
Thermal correction to Energy 0.164556 Eh
Thermal correction to Enthalpy 0.165500 Eh
Thermal correction to Gibbs Free Energy 0.102568 Eh
Sum of electronic and zero-point Energies -1969.050317 Eh
Sum of electronic and thermal Energies -1969.033743 Eh
Sum of electronic and thermal Enthalpies -1969.032798 Eh
Sum of electronic and thermal Free Energies -1969.095730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 3.7473 1.0248 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0622 -112.3444 -105.1036 2.2621 0.3859 -6.4738

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