GENERAL INFO

Title: 000287384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O
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: -1301.62015706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2444 0.6445 -0.9099 3.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0018 -114.1317 -132.8060 -10.7685 2.2178 -1.1231

JOB |

Energies

Energy Value Units
SCF Done: -1301.62013887 Eh
Zero-point correction 0.301582 Eh
Thermal correction to Energy 0.320650 Eh
Thermal correction to Enthalpy 0.321594 Eh
Thermal correction to Gibbs Free Energy 0.253314 Eh
Sum of electronic and zero-point Energies -1301.318556 Eh
Sum of electronic and thermal Energies -1301.299489 Eh
Sum of electronic and thermal Enthalpies -1301.298545 Eh
Sum of electronic and thermal Free Energies -1301.366825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3038 0.7607 -0.5239 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8504 -114.2676 -131.7890 -9.9116 -1.5669 3.9250

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