GENERAL INFO

Title: 000220163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl3
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: -1574.39889625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5629 1.7021 -1.9416 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8408 -66.6339 -74.3685 -0.7514 0.6049 -3.2690

JOB |

Energies

Energy Value Units
SCF Done: -1574.39892520 Eh
Zero-point correction 0.110879 Eh
Thermal correction to Energy 0.119298 Eh
Thermal correction to Enthalpy 0.120242 Eh
Thermal correction to Gibbs Free Energy 0.075828 Eh
Sum of electronic and zero-point Energies -1574.288047 Eh
Sum of electronic and thermal Energies -1574.279627 Eh
Sum of electronic and thermal Enthalpies -1574.278683 Eh
Sum of electronic and thermal Free Energies -1574.323097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1800 -0.7580 2.2395 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9418 -70.9418 -65.0336 -0.7088 -0.3284 -0.3848

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