GENERAL INFO

Title: 000267414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165192
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: -1260.47521700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -0.5668 1.2876 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7692 -104.8256 -116.9425 -11.4946 -3.8452 -5.6226

JOB |

Energies

Energy Value Units
SCF Done: -1260.47522336 Eh
Zero-point correction 0.257080 Eh
Thermal correction to Energy 0.275849 Eh
Thermal correction to Enthalpy 0.276793 Eh
Thermal correction to Gibbs Free Energy 0.207510 Eh
Sum of electronic and zero-point Energies -1260.218143 Eh
Sum of electronic and thermal Energies -1260.199375 Eh
Sum of electronic and thermal Enthalpies -1260.198430 Eh
Sum of electronic and thermal Free Energies -1260.267713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3712 0.9025 -0.8854 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9795 -102.7381 -118.3379 9.6049 7.6079 -0.9331

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