GENERAL INFO

Title: 000031993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1546.04008514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3634 -0.9924 -2.9547 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8059 -103.7789 -108.1477 -9.4932 -3.2665 6.9571

JOB |

Energies

Energy Value Units
SCF Done: -1546.04011315 Eh
Zero-point correction 0.184827 Eh
Thermal correction to Energy 0.199036 Eh
Thermal correction to Enthalpy 0.199981 Eh
Thermal correction to Gibbs Free Energy 0.142031 Eh
Sum of electronic and zero-point Energies -1545.855286 Eh
Sum of electronic and thermal Energies -1545.841077 Eh
Sum of electronic and thermal Enthalpies -1545.840133 Eh
Sum of electronic and thermal Free Energies -1545.898082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 1.2781 2.8237 3.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9610 -102.5261 -109.6289 10.2220 4.8442 6.0266

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