GENERAL INFO

Title: 000086371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3294.01436780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9546 -0.2159 3.0791 5.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7994 -151.5646 -147.7640 4.7290 6.2971 -0.1645

JOB |

Energies

Energy Value Units
SCF Done: -3294.01425236 Eh
Zero-point correction 0.123414 Eh
Thermal correction to Energy 0.141586 Eh
Thermal correction to Enthalpy 0.142531 Eh
Thermal correction to Gibbs Free Energy 0.072386 Eh
Sum of electronic and zero-point Energies -3293.890838 Eh
Sum of electronic and thermal Energies -3293.872666 Eh
Sum of electronic and thermal Enthalpies -3293.871722 Eh
Sum of electronic and thermal Free Energies -3293.941866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8808 0.7124 -3.0973 5.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8178 -150.6792 -146.9678 -6.7121 6.1547 -1.4206

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