GENERAL INFO

Title: 000028057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 N 2 O 3
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: -1876.78296300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7242 -0.2322 0.7488 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0665 -152.8639 -150.0015 8.8426 11.1934 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -1876.78291821 Eh
Zero-point correction 0.360742 Eh
Thermal correction to Energy 0.384939 Eh
Thermal correction to Enthalpy 0.385883 Eh
Thermal correction to Gibbs Free Energy 0.302479 Eh
Sum of electronic and zero-point Energies -1876.422177 Eh
Sum of electronic and thermal Energies -1876.397979 Eh
Sum of electronic and thermal Enthalpies -1876.397035 Eh
Sum of electronic and thermal Free Energies -1876.480439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7167 0.2545 -0.7588 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1373 -152.5901 -150.5698 -13.4629 3.7787 -1.0246

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