GENERAL INFO

Title: 000138452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1727.81425963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0023 -0.1260 0.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6171 -90.6225 -92.8313 0.0061 -0.0116 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1727.81428210 Eh
Zero-point correction 0.151346 Eh
Thermal correction to Energy 0.162432 Eh
Thermal correction to Enthalpy 0.163376 Eh
Thermal correction to Gibbs Free Energy 0.113566 Eh
Sum of electronic and zero-point Energies -1727.662937 Eh
Sum of electronic and thermal Energies -1727.651850 Eh
Sum of electronic and thermal Enthalpies -1727.650906 Eh
Sum of electronic and thermal Free Energies -1727.700717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0024 0.1260 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6136 -90.6239 -92.8334 -0.0040 0.0141 -0.0041

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