GENERAL INFO

Title: 000264711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl2N6
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: -1867.73803415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0390 -0.9452 -0.5829 6.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1904 -162.5782 -155.8877 8.2209 6.8510 6.2236

JOB |

Energies

Energy Value Units
SCF Done: -1867.73803737 Eh
Zero-point correction 0.325876 Eh
Thermal correction to Energy 0.348903 Eh
Thermal correction to Enthalpy 0.349847 Eh
Thermal correction to Gibbs Free Energy 0.270230 Eh
Sum of electronic and zero-point Energies -1867.412162 Eh
Sum of electronic and thermal Energies -1867.389134 Eh
Sum of electronic and thermal Enthalpies -1867.388190 Eh
Sum of electronic and thermal Free Energies -1867.467808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0489 -0.8285 0.6475 6.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7383 -162.3221 -156.2957 -8.8601 6.7472 -6.4415

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