GENERAL INFO

Title: 000231258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2N3
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: -1433.08508552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8256 0.0362 -0.3176 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1248 -104.5996 -95.8581 0.1490 -1.4854 -0.8095

JOB |

Energies

Energy Value Units
SCF Done: -1433.08512646 Eh
Zero-point correction 0.192238 Eh
Thermal correction to Energy 0.204960 Eh
Thermal correction to Enthalpy 0.205904 Eh
Thermal correction to Gibbs Free Energy 0.151911 Eh
Sum of electronic and zero-point Energies -1432.892889 Eh
Sum of electronic and thermal Energies -1432.880167 Eh
Sum of electronic and thermal Enthalpies -1432.879222 Eh
Sum of electronic and thermal Free Energies -1432.933215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8359 -0.0071 0.1456 3.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4485 -104.6727 -95.8945 0.0542 -1.3063 0.0289

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