GENERAL INFO

Title: 000035585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 6 N 3 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: -3425.38199557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1290 0.6471 -0.0072 5.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0390 -176.3201 -161.7632 -0.4675 -0.0050 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -3425.38198466 Eh
Zero-point correction 0.230425 Eh
Thermal correction to Energy 0.252851 Eh
Thermal correction to Enthalpy 0.253795 Eh
Thermal correction to Gibbs Free Energy 0.175780 Eh
Sum of electronic and zero-point Energies -3425.151560 Eh
Sum of electronic and thermal Energies -3425.129134 Eh
Sum of electronic and thermal Enthalpies -3425.128189 Eh
Sum of electronic and thermal Free Energies -3425.206205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 0.5798 -0.0050 5.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8407 -176.4890 -161.7608 -0.0323 -0.0237 -0.0083

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