GENERAL INFO

Title: 000155427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2606.06910894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3036 3.0541 0.3919 3.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1011 -103.7391 -111.3192 -5.2404 -0.8302 0.3027

JOB |

Energies

Energy Value Units
SCF Done: -2606.06914918 Eh
Zero-point correction 0.083601 Eh
Thermal correction to Energy 0.096678 Eh
Thermal correction to Enthalpy 0.097622 Eh
Thermal correction to Gibbs Free Energy 0.040833 Eh
Sum of electronic and zero-point Energies -2605.985548 Eh
Sum of electronic and thermal Energies -2605.972471 Eh
Sum of electronic and thermal Enthalpies -2605.971527 Eh
Sum of electronic and thermal Free Energies -2606.028316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 2.8871 1.3947 3.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7456 -103.1719 -108.6594 5.4485 2.4084 4.6580

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