GENERAL INFO

Title: 000108171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 7
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: -3603.29995281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7894 -2.7777 -0.2837 3.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4048 -148.4567 -143.8118 4.9843 1.2063 0.7567

JOB |

Energies

Energy Value Units
SCF Done: -3603.29991593 Eh
Zero-point correction 0.121386 Eh
Thermal correction to Energy 0.138105 Eh
Thermal correction to Enthalpy 0.139049 Eh
Thermal correction to Gibbs Free Energy 0.076711 Eh
Sum of electronic and zero-point Energies -3603.178530 Eh
Sum of electronic and thermal Energies -3603.161811 Eh
Sum of electronic and thermal Enthalpies -3603.160867 Eh
Sum of electronic and thermal Free Energies -3603.223205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -2.1732 2.9071 3.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3775 -143.8272 -140.2821 1.6611 -2.7080 -1.5041

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