GENERAL INFO

Title: 000015673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 5 O 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: -2489.74445907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7782 0.0468 1.9991 2.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3782 -85.0952 -87.7093 -0.0640 -2.1595 -0.0596

JOB |

Energies

Energy Value Units
SCF Done: -2489.74445213 Eh
Zero-point correction 0.035832 Eh
Thermal correction to Energy 0.046407 Eh
Thermal correction to Enthalpy 0.047351 Eh
Thermal correction to Gibbs Free Energy -0.003469 Eh
Sum of electronic and zero-point Energies -2489.708620 Eh
Sum of electronic and thermal Energies -2489.698045 Eh
Sum of electronic and thermal Enthalpies -2489.697101 Eh
Sum of electronic and thermal Free Energies -2489.747922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 0.0017 -2.0272 2.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2651 -85.0935 -88.4755 -0.0030 -2.3553 -0.0076

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