GENERAL INFO

Title: 000076854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3
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: -1688.54125644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1018 -0.5137 -0.1439 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0805 -78.1039 -89.1077 -0.8501 -0.2610 0.2011

JOB |

Energies

Energy Value Units
SCF Done: -1688.54123367 Eh
Zero-point correction 0.125005 Eh
Thermal correction to Energy 0.136031 Eh
Thermal correction to Enthalpy 0.136975 Eh
Thermal correction to Gibbs Free Energy 0.087472 Eh
Sum of electronic and zero-point Energies -1688.416229 Eh
Sum of electronic and thermal Energies -1688.405202 Eh
Sum of electronic and thermal Enthalpies -1688.404258 Eh
Sum of electronic and thermal Free Energies -1688.453762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1386 -0.1970 -0.1247 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2021 -77.9918 -89.1038 -0.1239 -0.1230 0.0847

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