GENERAL INFO

Title: 000220762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN6
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: -1408.30601443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6961 1.7214 -1.2937 7.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1659 -139.6626 -142.1898 -3.3165 -1.3352 -6.5440

JOB |

Energies

Energy Value Units
SCF Done: -1408.30601566 Eh
Zero-point correction 0.333900 Eh
Thermal correction to Energy 0.355367 Eh
Thermal correction to Enthalpy 0.356311 Eh
Thermal correction to Gibbs Free Energy 0.280428 Eh
Sum of electronic and zero-point Energies -1407.972116 Eh
Sum of electronic and thermal Energies -1407.950649 Eh
Sum of electronic and thermal Enthalpies -1407.949705 Eh
Sum of electronic and thermal Free Energies -1408.025587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7521 1.9347 0.3840 7.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7411 -134.3772 -147.2649 -2.3281 -3.3019 -0.3719

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