GENERAL INFO

Title: 000241449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2NO4
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: -1973.96477262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -1.4535 0.4087 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7305 -151.6221 -170.1482 9.5652 6.4183 8.2945

JOB |

Energies

Energy Value Units
SCF Done: -1973.96472407 Eh
Zero-point correction 0.380543 Eh
Thermal correction to Energy 0.407856 Eh
Thermal correction to Enthalpy 0.408800 Eh
Thermal correction to Gibbs Free Energy 0.317039 Eh
Sum of electronic and zero-point Energies -1973.584181 Eh
Sum of electronic and thermal Energies -1973.556868 Eh
Sum of electronic and thermal Enthalpies -1973.555924 Eh
Sum of electronic and thermal Free Energies -1973.647685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4928 1.4354 -0.1489 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0433 -153.7650 -168.4020 -10.2400 -6.1549 10.2135

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