GENERAL INFO

Title: 000027027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18761
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: -2415.82876619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4089 0.9058 -0.6522 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1139 -83.4078 -79.4409 1.0897 -1.7365 -0.1780

JOB |

Energies

Energy Value Units
SCF Done: -2415.82875825 Eh
Zero-point correction 0.056470 Eh
Thermal correction to Energy 0.066047 Eh
Thermal correction to Enthalpy 0.066992 Eh
Thermal correction to Gibbs Free Energy 0.019014 Eh
Sum of electronic and zero-point Energies -2415.772288 Eh
Sum of electronic and thermal Energies -2415.762711 Eh
Sum of electronic and thermal Enthalpies -2415.761767 Eh
Sum of electronic and thermal Free Energies -2415.809744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4244 -0.8968 -0.6546 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1529 -83.3807 -79.3634 1.0096 1.6155 0.2010

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