GENERAL INFO

Title: 000018321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15574
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: -1570.96139155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3381 -2.2367 -0.4389 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3509 -63.1158 -59.1667 5.2478 -0.9930 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -1570.96135508 Eh
Zero-point correction 0.055201 Eh
Thermal correction to Energy 0.062860 Eh
Thermal correction to Enthalpy 0.063804 Eh
Thermal correction to Gibbs Free Energy 0.021805 Eh
Sum of electronic and zero-point Energies -1570.906154 Eh
Sum of electronic and thermal Energies -1570.898495 Eh
Sum of electronic and thermal Enthalpies -1570.897551 Eh
Sum of electronic and thermal Free Energies -1570.939551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1240 -2.0920 -1.1600 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1538 -62.8501 -58.5320 6.2434 0.9052 0.5639

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