GENERAL INFO

Title: 000095678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 6 N 2 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: -3403.66513586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0005 -0.1000 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3382 -155.6141 -157.5101 -17.0728 -0.0071 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3403.66510599 Eh
Zero-point correction 0.148791 Eh
Thermal correction to Energy 0.169493 Eh
Thermal correction to Enthalpy 0.170438 Eh
Thermal correction to Gibbs Free Energy 0.093147 Eh
Sum of electronic and zero-point Energies -3403.516315 Eh
Sum of electronic and thermal Energies -3403.495613 Eh
Sum of electronic and thermal Enthalpies -3403.494668 Eh
Sum of electronic and thermal Free Energies -3403.571959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0006 -0.1000 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3456 -156.6078 -157.5018 -17.7778 -0.0006 0.0015

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