GENERAL INFO

Title: 000035195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 6 N 3
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: -3349.05366499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6429 0.4901 0.0006 3.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3466 -168.6475 -155.3720 2.9589 -0.0031 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -3349.05362548 Eh
Zero-point correction 0.207201 Eh
Thermal correction to Energy 0.227079 Eh
Thermal correction to Enthalpy 0.228023 Eh
Thermal correction to Gibbs Free Energy 0.154812 Eh
Sum of electronic and zero-point Energies -3348.846425 Eh
Sum of electronic and thermal Energies -3348.826546 Eh
Sum of electronic and thermal Enthalpies -3348.825602 Eh
Sum of electronic and thermal Free Energies -3348.898814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4446 -1.2833 -0.0006 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7274 -166.1862 -155.3699 -6.9239 0.0053 0.0087

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