GENERAL INFO

Title: 000263862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N3
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: -1546.02132292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2178 -1.2996 0.0001 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4277 -105.4878 -117.5849 7.3949 -0.0019 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1546.02132606 Eh
Zero-point correction 0.184624 Eh
Thermal correction to Energy 0.199413 Eh
Thermal correction to Enthalpy 0.200358 Eh
Thermal correction to Gibbs Free Energy 0.140301 Eh
Sum of electronic and zero-point Energies -1545.836702 Eh
Sum of electronic and thermal Energies -1545.821913 Eh
Sum of electronic and thermal Enthalpies -1545.820968 Eh
Sum of electronic and thermal Free Energies -1545.881025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2104 -1.3121 0.0002 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8353 -105.1644 -117.5849 8.3624 -0.0021 -0.0019

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