GENERAL INFO

Title: 000294404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl2N3
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: -1314.08777030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2125 2.0376 -0.0001 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0274 -70.1811 -77.5544 -4.6069 0.0012 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1314.08785234 Eh
Zero-point correction 0.084026 Eh
Thermal correction to Energy 0.092679 Eh
Thermal correction to Enthalpy 0.093623 Eh
Thermal correction to Gibbs Free Energy 0.049161 Eh
Sum of electronic and zero-point Energies -1314.003826 Eh
Sum of electronic and thermal Energies -1313.995174 Eh
Sum of electronic and thermal Enthalpies -1313.994230 Eh
Sum of electronic and thermal Free Energies -1314.038691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3495 1.8784 0.0001 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0218 -87.6736 -77.5550 -2.6270 -0.0015 0.0010

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