GENERAL INFO

Title: 000212031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2O3
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: -1836.35444570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7851 1.8153 1.6753 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3251 -147.7344 -144.0227 -41.6560 -10.2095 -7.4821

JOB |

Energies

Energy Value Units
SCF Done: -1836.35448000 Eh
Zero-point correction 0.312509 Eh
Thermal correction to Energy 0.332237 Eh
Thermal correction to Enthalpy 0.333181 Eh
Thermal correction to Gibbs Free Energy 0.261689 Eh
Sum of electronic and zero-point Energies -1836.041971 Eh
Sum of electronic and thermal Energies -1836.022243 Eh
Sum of electronic and thermal Enthalpies -1836.021299 Eh
Sum of electronic and thermal Free Energies -1836.092791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7474 1.9804 1.5939 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2896 -144.0692 -145.3415 -39.9009 -13.7132 -8.5392

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