GENERAL INFO

Title: 000084016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 2 N 3 O 6
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: -2272.79404150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6321 -4.3893 -4.5753 7.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2146 -208.6364 -181.9340 -19.4232 -27.6683 10.2863

JOB |

Energies

Energy Value Units
SCF Done: -2272.79382904 Eh
Zero-point correction 0.428855 Eh
Thermal correction to Energy 0.459344 Eh
Thermal correction to Enthalpy 0.460289 Eh
Thermal correction to Gibbs Free Energy 0.357617 Eh
Sum of electronic and zero-point Energies -2272.364974 Eh
Sum of electronic and thermal Energies -2272.334485 Eh
Sum of electronic and thermal Enthalpies -2272.333540 Eh
Sum of electronic and thermal Free Energies -2272.436212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5665 -0.9585 -6.3054 7.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0998 -209.2579 -184.7670 -0.0840 -35.9867 -2.9109

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