GENERAL INFO

Title: 000019623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -1569.77579674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6039 -1.0985 0.0015 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5951 -57.1080 -59.8925 -0.7084 0.0045 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1569.77581187 Eh
Zero-point correction 0.032308 Eh
Thermal correction to Energy 0.039900 Eh
Thermal correction to Enthalpy 0.040844 Eh
Thermal correction to Gibbs Free Energy -0.001401 Eh
Sum of electronic and zero-point Energies -1569.743504 Eh
Sum of electronic and thermal Energies -1569.735912 Eh
Sum of electronic and thermal Enthalpies -1569.734967 Eh
Sum of electronic and thermal Free Energies -1569.777213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8093 0.3080 -0.0015 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8624 -57.5216 -59.8924 -3.0831 -0.0049 -0.0019

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