GENERAL INFO

Title: 000284784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClN4
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: -1339.36024649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4541 3.1491 -0.6082 7.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3601 -130.9970 -138.9075 3.6397 -0.2329 0.0917

JOB |

Energies

Energy Value Units
SCF Done: -1339.36011800 Eh
Zero-point correction 0.370777 Eh
Thermal correction to Energy 0.393518 Eh
Thermal correction to Enthalpy 0.394462 Eh
Thermal correction to Gibbs Free Energy 0.317103 Eh
Sum of electronic and zero-point Energies -1338.989341 Eh
Sum of electronic and thermal Energies -1338.966600 Eh
Sum of electronic and thermal Enthalpies -1338.965656 Eh
Sum of electronic and thermal Free Energies -1339.043015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2013 0.2516 -0.1535 7.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0585 -131.9681 -138.8405 8.8094 1.5604 -1.3356

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