GENERAL INFO

Title: 000259483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160197
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: -1301.59113478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7792 2.4334 1.4031 3.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8065 -129.1568 -127.6207 19.9067 3.3731 -6.5506

JOB |

Energies

Energy Value Units
SCF Done: -1301.59103725 Eh
Zero-point correction 0.302660 Eh
Thermal correction to Energy 0.321058 Eh
Thermal correction to Enthalpy 0.322002 Eh
Thermal correction to Gibbs Free Energy 0.253681 Eh
Sum of electronic and zero-point Energies -1301.288377 Eh
Sum of electronic and thermal Energies -1301.269980 Eh
Sum of electronic and thermal Enthalpies -1301.269035 Eh
Sum of electronic and thermal Free Energies -1301.337357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7374 -2.6374 1.0782 3.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4882 -131.1467 -125.5474 21.3351 0.1348 5.3512

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