GENERAL INFO

Title: 000270041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.27594422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9326 -0.5344 -0.3476 8.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9242 -123.3607 -119.2829 -2.1996 -3.0184 3.5596

JOB |

Energies

Energy Value Units
SCF Done: -1224.27595037 Eh
Zero-point correction 0.264872 Eh
Thermal correction to Energy 0.282874 Eh
Thermal correction to Enthalpy 0.283818 Eh
Thermal correction to Gibbs Free Energy 0.216722 Eh
Sum of electronic and zero-point Energies -1224.011078 Eh
Sum of electronic and thermal Energies -1223.993077 Eh
Sum of electronic and thermal Enthalpies -1223.992132 Eh
Sum of electronic and thermal Free Energies -1224.059228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8766 -1.1874 -0.0037 8.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2088 -116.9887 -125.4061 4.4179 -0.0567 0.1715

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