GENERAL INFO

Title: 000157766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 3 O 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: -2104.21877415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1384 0.5810 1.6855 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7743 -123.8390 -131.1939 4.8872 9.1774 1.9104

JOB |

Energies

Energy Value Units
SCF Done: -2104.21876541 Eh
Zero-point correction 0.165480 Eh
Thermal correction to Energy 0.182507 Eh
Thermal correction to Enthalpy 0.183451 Eh
Thermal correction to Gibbs Free Energy 0.119269 Eh
Sum of electronic and zero-point Energies -2104.053286 Eh
Sum of electronic and thermal Energies -2104.036258 Eh
Sum of electronic and thermal Enthalpies -2104.035314 Eh
Sum of electronic and thermal Free Energies -2104.099497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 0.5966 1.6717 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4740 -123.6145 -131.4128 4.6143 9.7854 2.3974

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