GENERAL INFO

Title: 000265483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN4O2
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: -1411.20532829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7486 -3.8442 -0.3940 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3365 -131.7878 -129.7720 0.6875 0.9587 1.1932

JOB |

Energies

Energy Value Units
SCF Done: -1411.20530894 Eh
Zero-point correction 0.324700 Eh
Thermal correction to Energy 0.346401 Eh
Thermal correction to Enthalpy 0.347345 Eh
Thermal correction to Gibbs Free Energy 0.273116 Eh
Sum of electronic and zero-point Energies -1410.880609 Eh
Sum of electronic and thermal Energies -1410.858908 Eh
Sum of electronic and thermal Enthalpies -1410.857964 Eh
Sum of electronic and thermal Free Energies -1410.932193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 3.8813 0.2024 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2640 -130.1232 -130.0810 0.5863 -1.2276 0.9353

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