GENERAL INFO

Title: 000282451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl3O2
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: -1953.00411370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6857 -1.5068 0.0002 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0274 -111.9494 -112.6810 -13.6012 -0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1953.00406723 Eh
Zero-point correction 0.149829 Eh
Thermal correction to Energy 0.163983 Eh
Thermal correction to Enthalpy 0.164927 Eh
Thermal correction to Gibbs Free Energy 0.108524 Eh
Sum of electronic and zero-point Energies -1952.854238 Eh
Sum of electronic and thermal Energies -1952.840085 Eh
Sum of electronic and thermal Enthalpies -1952.839140 Eh
Sum of electronic and thermal Free Energies -1952.895543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6049 -1.7381 0.0002 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7406 -114.4397 -112.6805 -15.4317 -0.0005 0.0005

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