GENERAL INFO

Title: 000215474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H5Cl3N4
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: -2172.41251103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9294 1.6529 -0.2863 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9881 -166.5386 -138.1629 -1.5598 2.4952 8.6126

JOB |

Energies

Energy Value Units
SCF Done: -2172.41250590 Eh
Zero-point correction 0.160238 Eh
Thermal correction to Energy 0.179190 Eh
Thermal correction to Enthalpy 0.180134 Eh
Thermal correction to Gibbs Free Energy 0.111451 Eh
Sum of electronic and zero-point Energies -2172.252268 Eh
Sum of electronic and thermal Energies -2172.233316 Eh
Sum of electronic and thermal Enthalpies -2172.232372 Eh
Sum of electronic and thermal Free Energies -2172.301055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4869 2.4697 -0.0003 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1926 -167.5576 -135.6528 -1.4497 -0.0269 -0.0989

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