GENERAL INFO

Title: 000018322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 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: -1610.21914239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 0.6962 0.1817 0.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7836 -66.8835 -66.3263 -5.9509 -2.6046 -0.5886

JOB |

Energies

Energy Value Units
SCF Done: -1610.21915339 Eh
Zero-point correction 0.083470 Eh
Thermal correction to Energy 0.092481 Eh
Thermal correction to Enthalpy 0.093426 Eh
Thermal correction to Gibbs Free Energy 0.047934 Eh
Sum of electronic and zero-point Energies -1610.135683 Eh
Sum of electronic and thermal Energies -1610.126672 Eh
Sum of electronic and thermal Enthalpies -1610.125728 Eh
Sum of electronic and thermal Free Energies -1610.171219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 0.4560 -0.5205 0.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3928 -66.2648 -67.9485 3.7159 -6.3621 0.8341

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