GENERAL INFO

Title: 000260030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl3O3
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: -1990.08065743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2512 3.6716 2.5274 6.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9042 -119.5977 -107.8447 -5.7420 1.6999 -2.4184

JOB |

Energies

Energy Value Units
SCF Done: -1990.08062232 Eh
Zero-point correction 0.148061 Eh
Thermal correction to Energy 0.163277 Eh
Thermal correction to Enthalpy 0.164221 Eh
Thermal correction to Gibbs Free Energy 0.105040 Eh
Sum of electronic and zero-point Energies -1989.932561 Eh
Sum of electronic and thermal Energies -1989.917346 Eh
Sum of electronic and thermal Enthalpies -1989.916402 Eh
Sum of electronic and thermal Free Energies -1989.975582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1038 -3.9991 2.2590 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9024 -118.9472 -107.1051 -8.3945 0.4038 2.9134

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