GENERAL INFO

Title: 000006407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1531.74058296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9458 0.0050 -1.4459 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7116 -54.2222 -52.0577 0.0040 -1.0985 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1531.74057969 Eh
Zero-point correction 0.026563 Eh
Thermal correction to Energy 0.033392 Eh
Thermal correction to Enthalpy 0.034336 Eh
Thermal correction to Gibbs Free Energy -0.005790 Eh
Sum of electronic and zero-point Energies -1531.714017 Eh
Sum of electronic and thermal Energies -1531.707188 Eh
Sum of electronic and thermal Enthalpies -1531.706243 Eh
Sum of electronic and thermal Free Energies -1531.746370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5060 0.0002 -0.8463 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5368 -54.2221 -52.5865 0.0005 -3.0651 -0.0005

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