GENERAL INFO

Title: 000017438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 6 N 1 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: -3309.10087658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7726 0.0002 0.8795 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7589 -159.9481 -137.1168 0.0025 -0.8613 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -3309.10091460 Eh
Zero-point correction 0.106017 Eh
Thermal correction to Energy 0.122916 Eh
Thermal correction to Enthalpy 0.123860 Eh
Thermal correction to Gibbs Free Energy 0.060446 Eh
Sum of electronic and zero-point Energies -3308.994898 Eh
Sum of electronic and thermal Energies -3308.977999 Eh
Sum of electronic and thermal Enthalpies -3308.977055 Eh
Sum of electronic and thermal Free Energies -3309.040469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 0.0001 -1.0998 1.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0642 -159.9485 -137.0103 0.0021 1.4960 0.0005

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