GENERAL INFO

Title: 000260759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H6Cl4N2
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: -2561.73337763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0433 0.0000 -0.0002 5.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8377 -152.2370 -155.5191 0.0000 -0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2561.73337763 Eh
Zero-point correction 0.173831 Eh
Thermal correction to Energy 0.191238 Eh
Thermal correction to Enthalpy 0.192182 Eh
Thermal correction to Gibbs Free Energy 0.127243 Eh
Sum of electronic and zero-point Energies -2561.559547 Eh
Sum of electronic and thermal Energies -2561.542139 Eh
Sum of electronic and thermal Enthalpies -2561.541195 Eh
Sum of electronic and thermal Free Energies -2561.606135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0433 0.0000 0.0000 5.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2312 -152.2370 -155.5191 0.0000 0.0000 0.0000

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