GENERAL INFO

Title: 000089123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -2455.07545098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 0.3823 -3.0621 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0475 -89.2335 -85.8521 -1.5232 4.3563 -0.2951

JOB |

Energies

Energy Value Units
SCF Done: -2455.07545864 Eh
Zero-point correction 0.082765 Eh
Thermal correction to Energy 0.093901 Eh
Thermal correction to Enthalpy 0.094845 Eh
Thermal correction to Gibbs Free Energy 0.044346 Eh
Sum of electronic and zero-point Energies -2454.992694 Eh
Sum of electronic and thermal Energies -2454.981558 Eh
Sum of electronic and thermal Enthalpies -2454.980614 Eh
Sum of electronic and thermal Free Energies -2455.031112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 0.0056 3.2704 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8807 -89.0977 -83.6586 0.6639 4.5685 0.3108

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