GENERAL INFO

Title: 000186684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 5
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: -2415.81980960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 -0.0175 1.9530 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5450 -81.9871 -78.6006 0.0397 -2.7852 -0.0351

JOB |

Energies

Energy Value Units
SCF Done: -2415.81974692 Eh
Zero-point correction 0.054395 Eh
Thermal correction to Energy 0.064203 Eh
Thermal correction to Enthalpy 0.065147 Eh
Thermal correction to Gibbs Free Energy 0.018323 Eh
Sum of electronic and zero-point Energies -2415.765352 Eh
Sum of electronic and thermal Energies -2415.755544 Eh
Sum of electronic and thermal Enthalpies -2415.754600 Eh
Sum of electronic and thermal Free Energies -2415.801424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 0.0029 -2.0584 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4655 -81.9875 -77.0953 -0.0211 1.9181 -0.0069

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