GENERAL INFO

Title: 000248687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O
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: -1295.56316482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4551 -0.7878 -0.0602 6.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2699 -114.7737 -128.1862 11.2215 -1.1936 -0.2618

JOB |

Energies

Energy Value Units
SCF Done: -1295.56315983 Eh
Zero-point correction 0.270625 Eh
Thermal correction to Energy 0.289459 Eh
Thermal correction to Enthalpy 0.290403 Eh
Thermal correction to Gibbs Free Energy 0.220806 Eh
Sum of electronic and zero-point Energies -1295.292535 Eh
Sum of electronic and thermal Energies -1295.273701 Eh
Sum of electronic and thermal Enthalpies -1295.272757 Eh
Sum of electronic and thermal Free Energies -1295.342354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4104 1.0944 -0.0361 6.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6533 -114.2569 -128.1554 -8.6116 0.7409 -0.4566

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