GENERAL INFO

Title: 000050612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -3292.83510246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8180 0.0000 0.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6148 -156.7656 -149.6880 -0.0001 -0.0160 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3292.83510245 Eh
Zero-point correction 0.102760 Eh
Thermal correction to Energy 0.119645 Eh
Thermal correction to Enthalpy 0.120589 Eh
Thermal correction to Gibbs Free Energy 0.055250 Eh
Sum of electronic and zero-point Energies -3292.732343 Eh
Sum of electronic and thermal Energies -3292.715457 Eh
Sum of electronic and thermal Enthalpies -3292.714513 Eh
Sum of electronic and thermal Free Energies -3292.779853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8180 0.0000 0.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6148 -156.4670 -149.6880 0.0000 0.0101 0.0000

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