GENERAL INFO

Title: 000252664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN4
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: -1262.04335779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1184 -0.0620 6.6722 8.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5479 -128.7249 -125.4206 0.6809 -4.4056 -2.5318

JOB |

Energies

Energy Value Units
SCF Done: -1262.04320351 Eh
Zero-point correction 0.338632 Eh
Thermal correction to Energy 0.358967 Eh
Thermal correction to Enthalpy 0.359911 Eh
Thermal correction to Gibbs Free Energy 0.287335 Eh
Sum of electronic and zero-point Energies -1261.704571 Eh
Sum of electronic and thermal Energies -1261.684237 Eh
Sum of electronic and thermal Enthalpies -1261.683292 Eh
Sum of electronic and thermal Free Energies -1261.755868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4818 6.9078 1.7086 8.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1905 -124.8188 -130.4255 3.8187 0.8306 -3.6400

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