GENERAL INFO

Title: 000138301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.35267232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3588 1.4180 0.0018 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3566 -102.7779 -86.7152 5.9960 -0.0006 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1798.35262465 Eh
Zero-point correction 0.081359 Eh
Thermal correction to Energy 0.093247 Eh
Thermal correction to Enthalpy 0.094191 Eh
Thermal correction to Gibbs Free Energy 0.041459 Eh
Sum of electronic and zero-point Energies -1798.271265 Eh
Sum of electronic and thermal Energies -1798.259377 Eh
Sum of electronic and thermal Enthalpies -1798.258433 Eh
Sum of electronic and thermal Free Energies -1798.311165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1713 1.5762 -0.0018 1.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7428 -100.5168 -86.7157 -8.5301 0.0001 0.0020

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