GENERAL INFO

Title: 000034908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1948.93768200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 -4.2027 -1.8534 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2806 -110.9429 -111.6849 8.5514 6.0046 5.0785

JOB |

Energies

Energy Value Units
SCF Done: -1948.93766006 Eh
Zero-point correction 0.217721 Eh
Thermal correction to Energy 0.235390 Eh
Thermal correction to Enthalpy 0.236334 Eh
Thermal correction to Gibbs Free Energy 0.167484 Eh
Sum of electronic and zero-point Energies -1948.719939 Eh
Sum of electronic and thermal Energies -1948.702270 Eh
Sum of electronic and thermal Enthalpies -1948.701326 Eh
Sum of electronic and thermal Free Energies -1948.770176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4713 3.9782 -1.1244 4.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6310 -103.4007 -112.5588 3.5558 -2.4486 -6.6276

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