GENERAL INFO

Title: 000020781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1723.22109869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7080 2.0893 0.2501 3.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1194 -75.4311 -84.0635 -1.3463 0.3076 0.7037

JOB |

Energies

Energy Value Units
SCF Done: -1723.22108016 Eh
Zero-point correction 0.078287 Eh
Thermal correction to Energy 0.088660 Eh
Thermal correction to Enthalpy 0.089605 Eh
Thermal correction to Gibbs Free Energy 0.040527 Eh
Sum of electronic and zero-point Energies -1723.142793 Eh
Sum of electronic and thermal Energies -1723.132420 Eh
Sum of electronic and thermal Enthalpies -1723.131476 Eh
Sum of electronic and thermal Free Energies -1723.180554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9900 -2.7932 0.0033 3.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7788 -76.1595 -84.1064 -4.9940 -0.0058 -0.0067

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