GENERAL INFO

Title: 000030208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 N 2 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: -3442.68880457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0011 3.5305 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5591 -165.8680 -166.4310 1.4652 -0.0021 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -3442.68873433 Eh
Zero-point correction 0.162375 Eh
Thermal correction to Energy 0.183793 Eh
Thermal correction to Enthalpy 0.184737 Eh
Thermal correction to Gibbs Free Energy 0.107974 Eh
Sum of electronic and zero-point Energies -3442.526359 Eh
Sum of electronic and thermal Energies -3442.504941 Eh
Sum of electronic and thermal Enthalpies -3442.503997 Eh
Sum of electronic and thermal Free Energies -3442.580760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0047 3.5305 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3872 -166.0418 -166.4694 1.4365 -0.0015 0.0210

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