GENERAL INFO

Title: 000295220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO3
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: -1778.67066352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -1.8724 5.1935 5.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3800 -136.7086 -137.5919 5.5495 20.5864 -4.6497

JOB |

Energies

Energy Value Units
SCF Done: -1778.67068199 Eh
Zero-point correction 0.248803 Eh
Thermal correction to Energy 0.268538 Eh
Thermal correction to Enthalpy 0.269482 Eh
Thermal correction to Gibbs Free Energy 0.197205 Eh
Sum of electronic and zero-point Energies -1778.421879 Eh
Sum of electronic and thermal Energies -1778.402144 Eh
Sum of electronic and thermal Enthalpies -1778.401200 Eh
Sum of electronic and thermal Free Energies -1778.473477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1485 4.3696 -3.2311 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4521 -124.0777 -134.2553 -14.4818 -1.9495 -4.5595

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