GENERAL INFO

Title: 000248067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO2
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: -1630.96116573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3953 -0.3812 -1.3209 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3524 -129.4020 -125.5980 -0.4934 -0.9358 -12.6951

JOB |

Energies

Energy Value Units
SCF Done: -1630.96117610 Eh
Zero-point correction 0.299288 Eh
Thermal correction to Energy 0.319680 Eh
Thermal correction to Enthalpy 0.320624 Eh
Thermal correction to Gibbs Free Energy 0.246334 Eh
Sum of electronic and zero-point Energies -1630.661888 Eh
Sum of electronic and thermal Energies -1630.641496 Eh
Sum of electronic and thermal Enthalpies -1630.640552 Eh
Sum of electronic and thermal Free Energies -1630.714842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 -1.3321 0.8286 2.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2405 -139.7151 -114.8618 2.7254 0.1684 -1.7361

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