GENERAL INFO

Title: 000180239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 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: -1431.80274314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3154 0.3171 5.5701 7.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6468 -104.6752 -99.8128 9.5987 2.2684 -4.2447

JOB |

Energies

Energy Value Units
SCF Done: -1431.80267556 Eh
Zero-point correction 0.163370 Eh
Thermal correction to Energy 0.177469 Eh
Thermal correction to Enthalpy 0.178413 Eh
Thermal correction to Gibbs Free Energy 0.121727 Eh
Sum of electronic and zero-point Energies -1431.639306 Eh
Sum of electronic and thermal Energies -1431.625207 Eh
Sum of electronic and thermal Enthalpies -1431.624263 Eh
Sum of electronic and thermal Free Energies -1431.680949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0474 -2.5741 -5.1707 7.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0084 -106.3108 -103.6243 -5.8735 3.4242 7.0630

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