GENERAL INFO

Title: 000245956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2NO5
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: -2084.78960929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1292 -3.4021 3.7812 5.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4687 -164.6300 -169.8452 -12.1590 7.5146 -13.8074

JOB |

Energies

Energy Value Units
SCF Done: -2084.78968166 Eh
Zero-point correction 0.345013 Eh
Thermal correction to Energy 0.372378 Eh
Thermal correction to Enthalpy 0.373322 Eh
Thermal correction to Gibbs Free Energy 0.281807 Eh
Sum of electronic and zero-point Energies -2084.444668 Eh
Sum of electronic and thermal Energies -2084.417304 Eh
Sum of electronic and thermal Enthalpies -2084.416360 Eh
Sum of electronic and thermal Free Energies -2084.507874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 4.8470 -1.4614 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0795 -153.5513 -178.7199 11.6453 -4.4048 -8.7376

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