GENERAL INFO

Title: 000094363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61801
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: -1571.02340693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 -2.2117 1.4038 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7627 -62.3666 -59.9586 0.4203 -0.9312 -1.9848

JOB |

Energies

Energy Value Units
SCF Done: -1571.02340142 Eh
Zero-point correction 0.055049 Eh
Thermal correction to Energy 0.063202 Eh
Thermal correction to Enthalpy 0.064147 Eh
Thermal correction to Gibbs Free Energy 0.020815 Eh
Sum of electronic and zero-point Energies -1570.968353 Eh
Sum of electronic and thermal Energies -1570.960199 Eh
Sum of electronic and thermal Enthalpies -1570.959255 Eh
Sum of electronic and thermal Free Energies -1571.002586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 1.1782 2.5997 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6807 -64.1169 -58.5143 -0.7436 0.3248 -0.9632

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