GENERAL INFO

Title: 000284553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN6O2
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: -1521.75821240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9243 2.0168 5.9177 7.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8033 -145.0350 -148.0679 -23.3014 -22.7125 -1.6431

JOB |

Energies

Energy Value Units
SCF Done: -1521.75819012 Eh
Zero-point correction 0.355113 Eh
Thermal correction to Energy 0.380759 Eh
Thermal correction to Enthalpy 0.381703 Eh
Thermal correction to Gibbs Free Energy 0.296942 Eh
Sum of electronic and zero-point Energies -1521.403077 Eh
Sum of electronic and thermal Energies -1521.377431 Eh
Sum of electronic and thermal Enthalpies -1521.376487 Eh
Sum of electronic and thermal Free Energies -1521.461248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8832 -6.1347 1.3341 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1715 -146.9050 -144.1798 -30.7801 -7.8819 -1.3683

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