GENERAL INFO

Title: 000289486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N6
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: -1865.35889659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0599 5.4816 2.4153 7.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3237 -139.2242 -151.3267 -2.7049 -24.4369 7.6083

JOB |

Energies

Energy Value Units
SCF Done: -1865.35886839 Eh
Zero-point correction 0.281487 Eh
Thermal correction to Energy 0.301783 Eh
Thermal correction to Enthalpy 0.302727 Eh
Thermal correction to Gibbs Free Energy 0.230467 Eh
Sum of electronic and zero-point Energies -1865.077381 Eh
Sum of electronic and thermal Energies -1865.057085 Eh
Sum of electronic and thermal Enthalpies -1865.056141 Eh
Sum of electronic and thermal Free Energies -1865.128401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5148 6.7126 -0.9914 7.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7195 -138.3064 -149.3748 -15.6175 -19.7764 -2.9928

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