GENERAL INFO

Title: 000032451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 8 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: -4264.21126604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1955 -0.9654 -0.3604 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3032 -183.7722 -179.4480 0.9520 1.7057 -0.9909

JOB |

Energies

Energy Value Units
SCF Done: -4264.21112880 Eh
Zero-point correction 0.119098 Eh
Thermal correction to Energy 0.140213 Eh
Thermal correction to Enthalpy 0.141158 Eh
Thermal correction to Gibbs Free Energy 0.061743 Eh
Sum of electronic and zero-point Energies -4264.092031 Eh
Sum of electronic and thermal Energies -4264.070915 Eh
Sum of electronic and thermal Enthalpies -4264.069971 Eh
Sum of electronic and thermal Free Energies -4264.149386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1416 1.1722 0.1586 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1580 -183.3527 -179.3004 -2.3446 -0.5577 0.9251

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