GENERAL INFO

Title: 000002803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2299
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: -1431.85852794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0730 -0.0042 -2.3859 2.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7866 -99.0385 -90.7006 -0.0035 -8.1496 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1431.85852707 Eh
Zero-point correction 0.167064 Eh
Thermal correction to Energy 0.179387 Eh
Thermal correction to Enthalpy 0.180331 Eh
Thermal correction to Gibbs Free Energy 0.126300 Eh
Sum of electronic and zero-point Energies -1431.691464 Eh
Sum of electronic and thermal Energies -1431.679140 Eh
Sum of electronic and thermal Enthalpies -1431.678196 Eh
Sum of electronic and thermal Free Energies -1431.732228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 0.0036 -2.3851 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6252 -99.0388 -91.4690 0.0033 7.9799 0.0016

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