GENERAL INFO

Title: 000145686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79163
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: -1570.97716194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 1.4284 0.1550 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6765 -60.7037 -57.8943 -1.7937 0.3202 0.6094

JOB |

Energies

Energy Value Units
SCF Done: -1570.97717559 Eh
Zero-point correction 0.055361 Eh
Thermal correction to Energy 0.063697 Eh
Thermal correction to Enthalpy 0.064641 Eh
Thermal correction to Gibbs Free Energy 0.020553 Eh
Sum of electronic and zero-point Energies -1570.921815 Eh
Sum of electronic and thermal Energies -1570.913478 Eh
Sum of electronic and thermal Enthalpies -1570.912534 Eh
Sum of electronic and thermal Free Energies -1570.956623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 1.2695 0.1290 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5146 -59.8825 -57.9281 0.0147 0.6599 0.5390

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