GENERAL INFO

Title: 000290703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Cl2N3O5
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: -2196.53924671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1272 -3.9379 -1.0277 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9351 -162.5180 -189.0561 -34.1414 8.3330 -11.0260

JOB |

Energies

Energy Value Units
SCF Done: -2196.53917255 Eh
Zero-point correction 0.400605 Eh
Thermal correction to Energy 0.429990 Eh
Thermal correction to Enthalpy 0.430934 Eh
Thermal correction to Gibbs Free Energy 0.334149 Eh
Sum of electronic and zero-point Energies -2196.138567 Eh
Sum of electronic and thermal Energies -2196.109183 Eh
Sum of electronic and thermal Enthalpies -2196.108239 Eh
Sum of electronic and thermal Free Energies -2196.205023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2040 -3.2316 2.4050 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3512 -163.2876 -191.9035 38.3639 -6.9483 -6.1205

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