GENERAL INFO

Title: 000151912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1763.68268137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6756 -0.0619 -0.9513 3.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5036 -92.5675 -89.0290 -5.6937 4.5014 -2.1845

JOB |

Energies

Energy Value Units
SCF Done: -1763.68264478 Eh
Zero-point correction 0.129391 Eh
Thermal correction to Energy 0.141779 Eh
Thermal correction to Enthalpy 0.142724 Eh
Thermal correction to Gibbs Free Energy 0.088493 Eh
Sum of electronic and zero-point Energies -1763.553254 Eh
Sum of electronic and thermal Energies -1763.540865 Eh
Sum of electronic and thermal Enthalpies -1763.539921 Eh
Sum of electronic and thermal Free Energies -1763.594152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5493 -0.6709 1.1690 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2352 -89.6762 -89.0385 7.2628 -3.8483 -3.6652

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