GENERAL INFO

Title: 000210891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN6
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: -1331.04348735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -3.3166 1.7799 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1264 -119.7160 -132.3769 -15.1353 5.8910 2.3727

JOB |

Energies

Energy Value Units
SCF Done: -1331.04339519 Eh
Zero-point correction 0.302992 Eh
Thermal correction to Energy 0.321911 Eh
Thermal correction to Enthalpy 0.322855 Eh
Thermal correction to Gibbs Free Energy 0.252467 Eh
Sum of electronic and zero-point Energies -1330.740403 Eh
Sum of electronic and thermal Energies -1330.721485 Eh
Sum of electronic and thermal Enthalpies -1330.720540 Eh
Sum of electronic and thermal Free Energies -1330.790928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4970 3.6001 1.0019 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1500 -118.0484 -130.4637 -13.4630 -2.0844 -3.7752

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