GENERAL INFO

Title: 000200504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O2
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: -1263.73331341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 1.8945 -0.2806 1.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0630 -115.9541 -123.7460 0.6677 4.2312 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -1263.73334592 Eh
Zero-point correction 0.308070 Eh
Thermal correction to Energy 0.327255 Eh
Thermal correction to Enthalpy 0.328199 Eh
Thermal correction to Gibbs Free Energy 0.258690 Eh
Sum of electronic and zero-point Energies -1263.425276 Eh
Sum of electronic and thermal Energies -1263.406091 Eh
Sum of electronic and thermal Enthalpies -1263.405146 Eh
Sum of electronic and thermal Free Energies -1263.474656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1760 -1.7108 0.8862 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7592 -117.6746 -120.7401 -3.2896 -4.8122 -3.4252

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