GENERAL INFO

Title: 000006593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3517
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: -1531.76354780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6253 -0.0013 1.8620 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2163 -54.4834 -55.7144 0.0031 -0.3652 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1531.76350778 Eh
Zero-point correction 0.027868 Eh
Thermal correction to Energy 0.033732 Eh
Thermal correction to Enthalpy 0.034676 Eh
Thermal correction to Gibbs Free Energy -0.003637 Eh
Sum of electronic and zero-point Energies -1531.735640 Eh
Sum of electronic and thermal Energies -1531.729776 Eh
Sum of electronic and thermal Enthalpies -1531.728832 Eh
Sum of electronic and thermal Free Energies -1531.767144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 0.0045 -1.9221 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1895 -54.4835 -56.5202 -0.0052 0.9341 0.0171

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