GENERAL INFO

Title: 000239337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO5
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: -1355.33559471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 -0.3550 -1.8616 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5634 -120.7527 -122.3439 11.1687 -13.4073 6.2277

JOB |

Energies

Energy Value Units
SCF Done: -1355.33552439 Eh
Zero-point correction 0.246395 Eh
Thermal correction to Energy 0.265820 Eh
Thermal correction to Enthalpy 0.266764 Eh
Thermal correction to Gibbs Free Energy 0.194780 Eh
Sum of electronic and zero-point Energies -1355.089130 Eh
Sum of electronic and thermal Energies -1355.069705 Eh
Sum of electronic and thermal Enthalpies -1355.068760 Eh
Sum of electronic and thermal Free Energies -1355.140744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8309 0.3936 -2.2422 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8155 -120.3447 -116.8060 11.3365 -4.3780 2.4996

Report data Creative Commons License
This HTML file Creative Commons License