GENERAL INFO

Title: 000041019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27671
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: -1724.41977723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3295 -0.7942 0.0016 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9086 -85.8418 -85.9430 -4.7794 0.0042 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1724.41978961 Eh
Zero-point correction 0.101381 Eh
Thermal correction to Energy 0.112271 Eh
Thermal correction to Enthalpy 0.113215 Eh
Thermal correction to Gibbs Free Energy 0.063641 Eh
Sum of electronic and zero-point Energies -1724.318408 Eh
Sum of electronic and thermal Energies -1724.307519 Eh
Sum of electronic and thermal Enthalpies -1724.306575 Eh
Sum of electronic and thermal Free Energies -1724.356148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3739 0.4916 0.0003 4.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0253 -86.6034 -85.9433 -3.7271 -0.0012 -0.0002

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