GENERAL INFO

Title: 000190372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 1 O 4
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: -1933.49517786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3780 -2.5721 -3.4506 6.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5917 -164.0176 -153.3758 4.0333 0.1493 5.2820

JOB |

Energies

Energy Value Units
SCF Done: -1933.49516676 Eh
Zero-point correction 0.329053 Eh
Thermal correction to Energy 0.352783 Eh
Thermal correction to Enthalpy 0.353727 Eh
Thermal correction to Gibbs Free Energy 0.272877 Eh
Sum of electronic and zero-point Energies -1933.166113 Eh
Sum of electronic and thermal Energies -1933.142384 Eh
Sum of electronic and thermal Enthalpies -1933.141439 Eh
Sum of electronic and thermal Free Energies -1933.222290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5818 2.1374 3.4238 6.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3254 -162.8600 -152.9919 -2.7905 2.0969 5.7977

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