GENERAL INFO

Title: 000055069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 8
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: -3871.20987809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 -1.0137 -1.4701 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8774 -130.2867 -128.2826 1.6831 -2.9344 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -3871.20988289 Eh
Zero-point correction 0.059012 Eh
Thermal correction to Energy 0.074532 Eh
Thermal correction to Enthalpy 0.075477 Eh
Thermal correction to Gibbs Free Energy 0.013436 Eh
Sum of electronic and zero-point Energies -3871.150871 Eh
Sum of electronic and thermal Energies -3871.135350 Eh
Sum of electronic and thermal Enthalpies -3871.134406 Eh
Sum of electronic and thermal Free Energies -3871.196446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 1.0340 -1.4544 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9542 -130.2106 -128.0427 1.6219 2.8679 -0.0609

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