GENERAL INFO

Title: 000086254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1688.78453772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 1.8135 1.8891 2.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2372 -87.0983 -82.5395 2.3289 2.2844 -0.5829

JOB |

Energies

Energy Value Units
SCF Done: -1688.78456213 Eh
Zero-point correction 0.139019 Eh
Thermal correction to Energy 0.151403 Eh
Thermal correction to Enthalpy 0.152347 Eh
Thermal correction to Gibbs Free Energy 0.099230 Eh
Sum of electronic and zero-point Energies -1688.645543 Eh
Sum of electronic and thermal Energies -1688.633159 Eh
Sum of electronic and thermal Enthalpies -1688.632215 Eh
Sum of electronic and thermal Free Energies -1688.685333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 -2.0185 -1.7302 2.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9237 -86.8240 -83.4120 -2.1422 -1.9868 -0.5268

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