GENERAL INFO

Title: 000093510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 2
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: -3828.52960439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 0.0427 -0.9550 1.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7751 -177.0926 -166.0282 2.1381 5.8559 -0.5652

JOB |

Energies

Energy Value Units
SCF Done: -3828.52960128 Eh
Zero-point correction 0.117297 Eh
Thermal correction to Energy 0.138053 Eh
Thermal correction to Enthalpy 0.138997 Eh
Thermal correction to Gibbs Free Energy 0.063248 Eh
Sum of electronic and zero-point Energies -3828.412305 Eh
Sum of electronic and thermal Energies -3828.391548 Eh
Sum of electronic and thermal Enthalpies -3828.390604 Eh
Sum of electronic and thermal Free Energies -3828.466353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 -0.0523 0.9621 1.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0176 -177.1981 -165.5861 -1.5831 -5.9982 -0.6874

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