GENERAL INFO

Title: 000054985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34491
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: -2455.08356888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0164 0.0028 -0.1264 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5507 -89.0754 -86.2700 -0.1754 4.5457 -0.1072

JOB |

Energies

Energy Value Units
SCF Done: -2455.08347722 Eh
Zero-point correction 0.082840 Eh
Thermal correction to Energy 0.093999 Eh
Thermal correction to Enthalpy 0.094943 Eh
Thermal correction to Gibbs Free Energy 0.044815 Eh
Sum of electronic and zero-point Energies -2455.000637 Eh
Sum of electronic and thermal Energies -2454.989478 Eh
Sum of electronic and thermal Enthalpies -2454.988534 Eh
Sum of electronic and thermal Free Energies -2455.038662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9847 0.0013 0.3780 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1652 -89.0790 -85.1903 -0.0045 -3.8594 0.0019

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