GENERAL INFO

Title: 000177998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 1
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: -3753.38415279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7956 -0.0093 1.4960 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9894 -163.6516 -162.2375 0.0092 -1.5792 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -3753.38415369 Eh
Zero-point correction 0.113816 Eh
Thermal correction to Energy 0.133284 Eh
Thermal correction to Enthalpy 0.134228 Eh
Thermal correction to Gibbs Free Energy 0.061466 Eh
Sum of electronic and zero-point Energies -3753.270337 Eh
Sum of electronic and thermal Energies -3753.250870 Eh
Sum of electronic and thermal Enthalpies -3753.249926 Eh
Sum of electronic and thermal Free Energies -3753.322687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 -0.0002 -1.4918 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3630 -163.6518 -162.1858 -0.0008 -1.2548 0.0012

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