GENERAL INFO

Title: 000017378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 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: -1495.85269969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 -0.0614 -1.9280 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8353 -53.7932 -55.6492 1.0918 -3.5707 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1495.85271205 Eh
Zero-point correction 0.051979 Eh
Thermal correction to Energy 0.058966 Eh
Thermal correction to Enthalpy 0.059910 Eh
Thermal correction to Gibbs Free Energy 0.018496 Eh
Sum of electronic and zero-point Energies -1495.800733 Eh
Sum of electronic and thermal Energies -1495.793746 Eh
Sum of electronic and thermal Enthalpies -1495.792802 Eh
Sum of electronic and thermal Free Energies -1495.834216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3339 -0.1810 1.9102 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0973 -53.7425 -54.7972 -0.9792 -3.5013 -0.4660

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