GENERAL INFO

Title: 000024623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 3 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: -1571.00259451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 -2.0578 2.2862 3.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4840 -64.6628 -58.7428 0.5100 0.2472 0.6764

JOB |

Energies

Energy Value Units
SCF Done: -1571.00260520 Eh
Zero-point correction 0.054926 Eh
Thermal correction to Energy 0.063131 Eh
Thermal correction to Enthalpy 0.064075 Eh
Thermal correction to Gibbs Free Energy 0.020486 Eh
Sum of electronic and zero-point Energies -1570.947679 Eh
Sum of electronic and thermal Energies -1570.939474 Eh
Sum of electronic and thermal Enthalpies -1570.938530 Eh
Sum of electronic and thermal Free Energies -1570.982119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2459 -3.3276 -0.7813 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7569 -64.5559 -59.1663 0.3714 0.1096 2.5823

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