GENERAL INFO

Title: 000136398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 3 O 2
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: -1765.08548810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7160 1.7346 -0.4209 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6837 -86.7771 -87.2798 -2.4221 -2.3510 4.4821

JOB |

Energies

Energy Value Units
SCF Done: -1765.08545135 Eh
Zero-point correction 0.164547 Eh
Thermal correction to Energy 0.178857 Eh
Thermal correction to Enthalpy 0.179801 Eh
Thermal correction to Gibbs Free Energy 0.121574 Eh
Sum of electronic and zero-point Energies -1764.920905 Eh
Sum of electronic and thermal Energies -1764.906595 Eh
Sum of electronic and thermal Enthalpies -1764.905650 Eh
Sum of electronic and thermal Free Energies -1764.963877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -0.1047 -0.4776 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7186 -83.5333 -87.2383 -1.9934 0.0904 5.0265

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