GENERAL INFO

Title: 000092407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60013
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: -3753.38927060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1140 -0.5349 0.2604 1.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4623 -162.2037 -167.3637 3.2604 3.7003 1.3392

JOB |

Energies

Energy Value Units
SCF Done: -3753.38924224 Eh
Zero-point correction 0.113821 Eh
Thermal correction to Energy 0.133301 Eh
Thermal correction to Enthalpy 0.134245 Eh
Thermal correction to Gibbs Free Energy 0.061315 Eh
Sum of electronic and zero-point Energies -3753.275421 Eh
Sum of electronic and thermal Energies -3753.255942 Eh
Sum of electronic and thermal Enthalpies -3753.254998 Eh
Sum of electronic and thermal Free Energies -3753.327927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 -0.2986 0.4462 1.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3110 -167.3418 -162.0169 2.8985 4.1427 0.3440

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