GENERAL INFO

Title: 000041018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1724.42927837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 -0.0519 -1.2771 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3948 -87.1040 -86.1202 0.9445 3.3341 -4.1311

JOB |

Energies

Energy Value Units
SCF Done: -1724.42923974 Eh
Zero-point correction 0.101564 Eh
Thermal correction to Energy 0.112424 Eh
Thermal correction to Enthalpy 0.113368 Eh
Thermal correction to Gibbs Free Energy 0.063721 Eh
Sum of electronic and zero-point Energies -1724.327676 Eh
Sum of electronic and thermal Energies -1724.316816 Eh
Sum of electronic and thermal Enthalpies -1724.315872 Eh
Sum of electronic and thermal Free Energies -1724.365519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 0.0433 -1.2739 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0971 -86.9950 -86.4679 0.0619 -0.9178 5.6226

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