GENERAL INFO

Title: 000069028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 3 O 3
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: -1721.30681828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0096 1.2586 -0.3018 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3403 -72.4433 -74.5030 -4.8345 1.3995 -1.5896

JOB |

Energies

Energy Value Units
SCF Done: -1721.30682115 Eh
Zero-point correction 0.063132 Eh
Thermal correction to Energy 0.073310 Eh
Thermal correction to Enthalpy 0.074254 Eh
Thermal correction to Gibbs Free Energy 0.026015 Eh
Sum of electronic and zero-point Energies -1721.243689 Eh
Sum of electronic and thermal Energies -1721.233511 Eh
Sum of electronic and thermal Enthalpies -1721.232567 Eh
Sum of electronic and thermal Free Energies -1721.280806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0069 1.2852 -0.1820 2.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5600 -72.3572 -74.8175 -5.2778 1.2152 -1.5374

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