GENERAL INFO

Title: 000184632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112538
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: -3753.38972790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2867 0.0150 -1.0341 1.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6608 -168.1791 -160.4013 4.2968 5.4435 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -3753.38970456 Eh
Zero-point correction 0.113600 Eh
Thermal correction to Energy 0.133135 Eh
Thermal correction to Enthalpy 0.134079 Eh
Thermal correction to Gibbs Free Energy 0.060935 Eh
Sum of electronic and zero-point Energies -3753.276105 Eh
Sum of electronic and thermal Energies -3753.256570 Eh
Sum of electronic and thermal Enthalpies -3753.255626 Eh
Sum of electronic and thermal Free Energies -3753.328770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2529 0.1063 1.0691 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3100 -167.8691 -160.0254 -3.6740 5.8854 0.8940

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