GENERAL INFO

Title: 000256941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O3
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: -1260.46478133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 -3.8967 0.6030 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8094 -115.7514 -114.7101 13.8486 2.8185 -3.0981

JOB |

Energies

Energy Value Units
SCF Done: -1260.46477456 Eh
Zero-point correction 0.257925 Eh
Thermal correction to Energy 0.276626 Eh
Thermal correction to Enthalpy 0.277571 Eh
Thermal correction to Gibbs Free Energy 0.207155 Eh
Sum of electronic and zero-point Energies -1260.206850 Eh
Sum of electronic and thermal Energies -1260.188148 Eh
Sum of electronic and thermal Enthalpies -1260.187204 Eh
Sum of electronic and thermal Free Energies -1260.257619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0613 -3.7428 -0.9903 4.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8687 -116.2043 -114.1225 -16.8754 1.2434 2.6005

Report data Creative Commons License
This HTML file Creative Commons License