GENERAL INFO

Title: 000076698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1812.46121674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6001 0.5848 -0.0001 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3197 -131.1353 -162.5857 -3.7935 -0.0029 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1812.46118309 Eh
Zero-point correction 0.227079 Eh
Thermal correction to Energy 0.243756 Eh
Thermal correction to Enthalpy 0.244700 Eh
Thermal correction to Gibbs Free Energy 0.181855 Eh
Sum of electronic and zero-point Energies -1812.234104 Eh
Sum of electronic and thermal Energies -1812.217427 Eh
Sum of electronic and thermal Enthalpies -1812.216483 Eh
Sum of electronic and thermal Free Energies -1812.279328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6188 0.4528 -0.0022 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3076 -130.8219 -162.5851 2.7325 -0.0218 -0.1895

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