GENERAL INFO

Title: 000093511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3369.15923017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4130 -0.4825 -0.0012 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9365 -158.6695 -153.4729 -9.7315 -0.0234 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -3369.15925596 Eh
Zero-point correction 0.126861 Eh
Thermal correction to Energy 0.146293 Eh
Thermal correction to Enthalpy 0.147237 Eh
Thermal correction to Gibbs Free Energy 0.075174 Eh
Sum of electronic and zero-point Energies -3369.032395 Eh
Sum of electronic and thermal Energies -3369.012963 Eh
Sum of electronic and thermal Enthalpies -3369.012019 Eh
Sum of electronic and thermal Free Energies -3369.084082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4305 -0.4290 0.0008 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1398 -157.7906 -153.4719 -9.6569 0.0101 0.0047

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