GENERAL INFO

Title: 000287298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28Cl2N2O4
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: -2260.00571920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0029 -0.2255 0.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1930 -197.6607 -205.4963 5.0737 -0.0029 -0.0328

JOB |

Energies

Energy Value Units
SCF Done: -2260.00569499 Eh
Zero-point correction 0.475726 Eh
Thermal correction to Energy 0.508690 Eh
Thermal correction to Enthalpy 0.509634 Eh
Thermal correction to Gibbs Free Energy 0.403513 Eh
Sum of electronic and zero-point Energies -2259.529969 Eh
Sum of electronic and thermal Energies -2259.497005 Eh
Sum of electronic and thermal Enthalpies -2259.496061 Eh
Sum of electronic and thermal Free Energies -2259.602182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0149 0.2251 0.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0402 -197.8379 -205.4497 -4.6051 0.1905 -0.4385

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