GENERAL INFO

Title: 000034907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4
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: -1909.68854698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4941 3.7620 0.0006 4.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3059 -95.3556 -109.8052 -5.7053 0.3419 -0.6592

JOB |

Energies

Energy Value Units
SCF Done: -1909.68851646 Eh
Zero-point correction 0.189348 Eh
Thermal correction to Energy 0.205791 Eh
Thermal correction to Enthalpy 0.206736 Eh
Thermal correction to Gibbs Free Energy 0.142924 Eh
Sum of electronic and zero-point Energies -1909.499169 Eh
Sum of electronic and thermal Energies -1909.482725 Eh
Sum of electronic and thermal Enthalpies -1909.481781 Eh
Sum of electronic and thermal Free Energies -1909.545593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9293 3.4342 0.0064 4.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4403 -92.7666 -109.8165 -1.1456 0.3572 -0.4518

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