GENERAL INFO

Title: 000134226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 2
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: -1170.42964796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 -3.3745 -1.3221 4.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4847 -120.2737 -101.9748 13.1723 -1.2020 -4.1813

JOB |

Energies

Energy Value Units
SCF Done: -1170.42967028 Eh
Zero-point correction 0.286845 Eh
Thermal correction to Energy 0.305176 Eh
Thermal correction to Enthalpy 0.306121 Eh
Thermal correction to Gibbs Free Energy 0.236301 Eh
Sum of electronic and zero-point Energies -1170.142825 Eh
Sum of electronic and thermal Energies -1170.124494 Eh
Sum of electronic and thermal Enthalpies -1170.123550 Eh
Sum of electronic and thermal Free Energies -1170.193369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6005 -3.4013 1.7751 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1644 -118.4581 -103.9521 -9.7502 0.3268 6.0602

Report data Creative Commons License
This HTML file Creative Commons License