GENERAL INFO

Title: 000069453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 3 O 2
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: -1759.09069857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 -0.9062 0.0015 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3002 -86.5997 -80.6572 -10.1936 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1759.09066465 Eh
Zero-point correction 0.054015 Eh
Thermal correction to Energy 0.064097 Eh
Thermal correction to Enthalpy 0.065041 Eh
Thermal correction to Gibbs Free Energy 0.016696 Eh
Sum of electronic and zero-point Energies -1759.036649 Eh
Sum of electronic and thermal Energies -1759.026568 Eh
Sum of electronic and thermal Enthalpies -1759.025623 Eh
Sum of electronic and thermal Free Energies -1759.073968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 -0.7784 -0.0015 0.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0969 -92.4019 -80.6560 9.3179 0.0012 0.0002

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