GENERAL INFO

Title: 000185399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 3
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: -1532.63093409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 1.2269 0.0020 1.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2098 -57.4499 -61.3324 3.4244 0.0038 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1532.63090934 Eh
Zero-point correction 0.032774 Eh
Thermal correction to Energy 0.040606 Eh
Thermal correction to Enthalpy 0.041551 Eh
Thermal correction to Gibbs Free Energy -0.002042 Eh
Sum of electronic and zero-point Energies -1532.598136 Eh
Sum of electronic and thermal Energies -1532.590303 Eh
Sum of electronic and thermal Enthalpies -1532.589359 Eh
Sum of electronic and thermal Free Energies -1532.632951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4982 -1.2478 0.0003 1.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2906 -56.7886 -61.3325 -3.5751 0.0025 -0.0014

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