GENERAL INFO

Title: 000045208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 3 N 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: -1591.57426960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.2353 -0.1796 0.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1462 -70.0426 -68.5978 0.0020 0.0290 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1591.57428934 Eh
Zero-point correction 0.119139 Eh
Thermal correction to Energy 0.129286 Eh
Thermal correction to Enthalpy 0.130230 Eh
Thermal correction to Gibbs Free Energy 0.080935 Eh
Sum of electronic and zero-point Energies -1591.455150 Eh
Sum of electronic and thermal Energies -1591.445004 Eh
Sum of electronic and thermal Enthalpies -1591.444059 Eh
Sum of electronic and thermal Free Energies -1591.493354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.2657 0.1303 0.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1465 -69.9844 -68.6261 -0.0133 0.0131 -0.2794

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