GENERAL INFO

Title: 000035668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 3 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: -2119.60113681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.7267 -0.2671 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7573 -142.5498 -144.3793 0.0055 0.0161 -0.2844

JOB |

Energies

Energy Value Units
SCF Done: -2119.60111896 Eh
Zero-point correction 0.192493 Eh
Thermal correction to Energy 0.210007 Eh
Thermal correction to Enthalpy 0.210951 Eh
Thermal correction to Gibbs Free Energy 0.143949 Eh
Sum of electronic and zero-point Energies -2119.408626 Eh
Sum of electronic and thermal Energies -2119.391112 Eh
Sum of electronic and thermal Enthalpies -2119.390168 Eh
Sum of electronic and thermal Free Energies -2119.457170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.7477 0.0051 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7564 -142.5184 -144.4210 -0.0010 -0.0166 -0.0756

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