GENERAL INFO

Title: 000088063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 1
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: -1032.79327631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9573 4.1989 -0.3311 4.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9413 -89.8979 -89.3690 10.0663 -0.2541 7.1237

JOB |

Energies

Energy Value Units
SCF Done: -1032.79328239 Eh
Zero-point correction 0.213770 Eh
Thermal correction to Energy 0.228395 Eh
Thermal correction to Enthalpy 0.229339 Eh
Thermal correction to Gibbs Free Energy 0.170416 Eh
Sum of electronic and zero-point Energies -1032.579512 Eh
Sum of electronic and thermal Energies -1032.564888 Eh
Sum of electronic and thermal Enthalpies -1032.563944 Eh
Sum of electronic and thermal Free Energies -1032.622867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8615 -3.9182 1.6591 4.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4100 -85.5693 -94.0238 -10.2845 3.8740 6.1851

Report data Creative Commons License
This HTML file Creative Commons License