GENERAL INFO

Title: 000289483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN6
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: -1405.97824062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6708 -3.5788 -2.5004 5.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4826 -116.9341 -141.8583 6.2227 20.6753 4.2305

JOB |

Energies

Energy Value Units
SCF Done: -1405.97818278 Eh
Zero-point correction 0.291232 Eh
Thermal correction to Energy 0.311165 Eh
Thermal correction to Enthalpy 0.312109 Eh
Thermal correction to Gibbs Free Energy 0.238837 Eh
Sum of electronic and zero-point Energies -1405.686951 Eh
Sum of electronic and thermal Energies -1405.667018 Eh
Sum of electronic and thermal Enthalpies -1405.666073 Eh
Sum of electronic and thermal Free Energies -1405.739346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2730 4.6608 -0.3121 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4777 -122.4288 -135.2153 -17.8512 -11.5771 -8.2839

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