GENERAL INFO

Title: 000234253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136068
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: -1224.32835749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6450 -2.9573 -0.0606 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8470 -107.5777 -125.3866 9.9666 0.3895 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -1224.32828351 Eh
Zero-point correction 0.265731 Eh
Thermal correction to Energy 0.283225 Eh
Thermal correction to Enthalpy 0.284169 Eh
Thermal correction to Gibbs Free Energy 0.218147 Eh
Sum of electronic and zero-point Energies -1224.062552 Eh
Sum of electronic and thermal Energies -1224.045059 Eh
Sum of electronic and thermal Enthalpies -1224.044114 Eh
Sum of electronic and thermal Free Energies -1224.110137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4957 3.0843 0.0593 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0928 -107.3684 -125.3839 -10.0700 -0.4054 -0.0284

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