GENERAL INFO

Title: 000289948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO2
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: -1323.83350141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5821 -2.9655 -1.7743 5.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6906 -134.2279 -129.5553 -7.6447 -2.6957 -5.9434

JOB |

Energies

Energy Value Units
SCF Done: -1323.83349345 Eh
Zero-point correction 0.334823 Eh
Thermal correction to Energy 0.354031 Eh
Thermal correction to Enthalpy 0.354975 Eh
Thermal correction to Gibbs Free Energy 0.285650 Eh
Sum of electronic and zero-point Energies -1323.498670 Eh
Sum of electronic and thermal Energies -1323.479462 Eh
Sum of electronic and thermal Enthalpies -1323.478518 Eh
Sum of electronic and thermal Free Energies -1323.547843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5342 -2.4089 -2.5639 5.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7891 -130.3545 -133.2359 -6.3114 -5.9889 -6.1612

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