GENERAL INFO

Title: 000258978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN3O
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: -1243.90267657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8819 3.6357 -0.8595 4.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2083 -118.4706 -116.7543 -3.6616 5.7053 0.7967

JOB |

Energies

Energy Value Units
SCF Done: -1243.90271949 Eh
Zero-point correction 0.322979 Eh
Thermal correction to Energy 0.341599 Eh
Thermal correction to Enthalpy 0.342543 Eh
Thermal correction to Gibbs Free Energy 0.276378 Eh
Sum of electronic and zero-point Energies -1243.579740 Eh
Sum of electronic and thermal Energies -1243.561120 Eh
Sum of electronic and thermal Enthalpies -1243.560176 Eh
Sum of electronic and thermal Free Energies -1243.626341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7200 -3.8311 0.4361 4.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3163 -118.3009 -116.6980 -6.0257 -4.6787 -0.4501

Report data Creative Commons License
This HTML file Creative Commons License