GENERAL INFO

Title: 000278905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl3O3
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: -1837.81937088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5863 2.0796 -0.6797 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6968 -92.1502 -93.4004 5.1750 -6.5301 -1.4096

JOB |

Energies

Energy Value Units
SCF Done: -1837.81935752 Eh
Zero-point correction 0.123977 Eh
Thermal correction to Energy 0.137669 Eh
Thermal correction to Enthalpy 0.138613 Eh
Thermal correction to Gibbs Free Energy 0.080950 Eh
Sum of electronic and zero-point Energies -1837.695381 Eh
Sum of electronic and thermal Energies -1837.681689 Eh
Sum of electronic and thermal Enthalpies -1837.680745 Eh
Sum of electronic and thermal Free Energies -1837.738407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5431 -2.2381 -0.0137 3.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0927 -91.9396 -93.9948 -8.0353 4.8218 -1.1711

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