GENERAL INFO

Title: 000134713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72331
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: -3828.52874169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5870 0.0057 -1.4188 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1638 -168.4684 -169.8558 -0.0167 4.0467 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -3828.52875300 Eh
Zero-point correction 0.117545 Eh
Thermal correction to Energy 0.138218 Eh
Thermal correction to Enthalpy 0.139162 Eh
Thermal correction to Gibbs Free Energy 0.063578 Eh
Sum of electronic and zero-point Energies -3828.411208 Eh
Sum of electronic and thermal Energies -3828.390535 Eh
Sum of electronic and thermal Enthalpies -3828.389591 Eh
Sum of electronic and thermal Free Energies -3828.465175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6986 -0.0001 -1.1946 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0390 -168.4668 -168.7095 -0.0004 3.1551 0.0008

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