GENERAL INFO

Title: 000268604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClN3
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: -1238.90507053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3062 0.2085 0.0661 0.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3887 -114.0840 -120.4208 -17.4454 2.1357 3.0121

JOB |

Energies

Energy Value Units
SCF Done: -1238.90507876 Eh
Zero-point correction 0.217550 Eh
Thermal correction to Energy 0.233831 Eh
Thermal correction to Enthalpy 0.234775 Eh
Thermal correction to Gibbs Free Energy 0.173078 Eh
Sum of electronic and zero-point Energies -1238.687529 Eh
Sum of electronic and thermal Energies -1238.671248 Eh
Sum of electronic and thermal Enthalpies -1238.670304 Eh
Sum of electronic and thermal Free Energies -1238.732001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1863 0.3195 -0.0692 0.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3832 -102.2917 -121.2630 7.5343 4.7458 -1.7338

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