GENERAL INFO

Title: 000006884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1724.41538399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5156 0.0014 1.8448 1.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8649 -83.9641 -85.5069 0.0045 5.5786 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1724.41538399 Eh
Zero-point correction 0.100436 Eh
Thermal correction to Energy 0.111768 Eh
Thermal correction to Enthalpy 0.112712 Eh
Thermal correction to Gibbs Free Energy 0.061193 Eh
Sum of electronic and zero-point Energies -1724.314948 Eh
Sum of electronic and thermal Energies -1724.303616 Eh
Sum of electronic and thermal Enthalpies -1724.302672 Eh
Sum of electronic and thermal Free Energies -1724.354191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5167 -0.0018 1.8445 1.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7562 -83.9641 -85.5758 0.0058 -5.7500 0.0004

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