GENERAL INFO

Title: 000237721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO3
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: -1744.19232979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4259 0.0246 0.2037 2.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1570 -139.7822 -134.3896 13.2205 -8.1575 -5.0119

JOB |

Energies

Energy Value Units
SCF Done: -1744.19226242 Eh
Zero-point correction 0.310303 Eh
Thermal correction to Energy 0.330952 Eh
Thermal correction to Enthalpy 0.331896 Eh
Thermal correction to Gibbs Free Energy 0.257696 Eh
Sum of electronic and zero-point Energies -1743.881959 Eh
Sum of electronic and thermal Energies -1743.861311 Eh
Sum of electronic and thermal Enthalpies -1743.860367 Eh
Sum of electronic and thermal Free Energies -1743.934566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4229 -0.2042 -0.1071 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6315 -140.0708 -132.0117 -11.9655 10.3273 -4.8481

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