GENERAL INFO

Title: 000092384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60033
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: -3294.01353246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 0.0224 -3.2504 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7699 -147.3436 -148.2818 -2.2988 0.0145 -0.0772

JOB |

Energies

Energy Value Units
SCF Done: -3294.01353188 Eh
Zero-point correction 0.123593 Eh
Thermal correction to Energy 0.141688 Eh
Thermal correction to Enthalpy 0.142632 Eh
Thermal correction to Gibbs Free Energy 0.073350 Eh
Sum of electronic and zero-point Energies -3293.889939 Eh
Sum of electronic and thermal Energies -3293.871844 Eh
Sum of electronic and thermal Enthalpies -3293.870899 Eh
Sum of electronic and thermal Free Energies -3293.940182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0544 -3.2503 -0.0309 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7563 -146.2805 -147.3561 0.0594 2.3572 0.1008

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