GENERAL INFO

Title: 000272827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O2
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: -1376.78839194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7582 1.0609 -0.5988 3.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5271 -138.6931 -136.4153 -2.5248 -0.8907 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -1376.78836203 Eh
Zero-point correction 0.305922 Eh
Thermal correction to Energy 0.325379 Eh
Thermal correction to Enthalpy 0.326323 Eh
Thermal correction to Gibbs Free Energy 0.254871 Eh
Sum of electronic and zero-point Energies -1376.482440 Eh
Sum of electronic and thermal Energies -1376.462983 Eh
Sum of electronic and thermal Enthalpies -1376.462039 Eh
Sum of electronic and thermal Free Energies -1376.533491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3644 2.0694 -0.0877 3.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0435 -138.7778 -136.6478 1.6420 -0.6717 -0.8906

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