GENERAL INFO

Title: 000092617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 5
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: -2684.58693155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 -0.8625 -2.3454 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8681 -121.8755 -123.4998 -1.3888 -6.6587 2.0015

JOB |

Energies

Energy Value Units
SCF Done: -2684.58697703 Eh
Zero-point correction 0.139186 Eh
Thermal correction to Energy 0.154697 Eh
Thermal correction to Enthalpy 0.155642 Eh
Thermal correction to Gibbs Free Energy 0.093404 Eh
Sum of electronic and zero-point Energies -2684.447791 Eh
Sum of electronic and thermal Energies -2684.432280 Eh
Sum of electronic and thermal Enthalpies -2684.431335 Eh
Sum of electronic and thermal Free Energies -2684.493573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4497 -0.3112 2.4863 2.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3711 -122.7836 -121.1467 0.0342 -6.2185 -2.0549

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