GENERAL INFO

Title: 000111020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88696
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: -1571.02950827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7509 1.5869 1.0737 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3006 -63.4287 -62.3960 -2.5118 0.3870 -1.6742

JOB |

Energies

Energy Value Units
SCF Done: -1571.02949443 Eh
Zero-point correction 0.056466 Eh
Thermal correction to Energy 0.064533 Eh
Thermal correction to Enthalpy 0.065477 Eh
Thermal correction to Gibbs Free Energy 0.021302 Eh
Sum of electronic and zero-point Energies -1570.973029 Eh
Sum of electronic and thermal Energies -1570.964962 Eh
Sum of electronic and thermal Enthalpies -1570.964018 Eh
Sum of electronic and thermal Free Energies -1571.008193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1972 1.9947 -1.1511 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0814 -62.8111 -62.7142 2.3736 0.8689 1.7220

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