GENERAL INFO

Title: 000154369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 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: -1763.47411732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7272 -0.3290 0.0003 1.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3207 -86.8910 -98.8967 -7.9196 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1763.47412746 Eh
Zero-point correction 0.116225 Eh
Thermal correction to Energy 0.127050 Eh
Thermal correction to Enthalpy 0.127994 Eh
Thermal correction to Gibbs Free Energy 0.078462 Eh
Sum of electronic and zero-point Energies -1763.357902 Eh
Sum of electronic and thermal Energies -1763.347078 Eh
Sum of electronic and thermal Enthalpies -1763.346133 Eh
Sum of electronic and thermal Free Energies -1763.395666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 0.6612 0.0003 1.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1303 -84.1205 -98.8984 -5.6348 0.0002 -0.0004

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