GENERAL INFO

Title: 000025608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -2568.04185059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -1.2961 -0.0004 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1198 -96.7704 -105.5928 2.0699 0.0039 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -2568.04184905 Eh
Zero-point correction 0.078195 Eh
Thermal correction to Energy 0.090275 Eh
Thermal correction to Enthalpy 0.091219 Eh
Thermal correction to Gibbs Free Energy 0.036726 Eh
Sum of electronic and zero-point Energies -2567.963654 Eh
Sum of electronic and thermal Energies -2567.951574 Eh
Sum of electronic and thermal Enthalpies -2567.950630 Eh
Sum of electronic and thermal Free Energies -2568.005123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2386 -1.3061 -0.0014 1.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1741 -96.2941 -105.5931 -1.6963 0.0034 0.0013

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