GENERAL INFO

Title: 000268584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25Cl2N3O4
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: -2350.94470768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0287 -0.0285 1.1567 7.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4193 -201.7612 -214.0882 -6.2468 6.8369 -8.6870

JOB |

Energies

Energy Value Units
SCF Done: -2350.94480115 Eh
Zero-point correction 0.455971 Eh
Thermal correction to Energy 0.488104 Eh
Thermal correction to Enthalpy 0.489048 Eh
Thermal correction to Gibbs Free Energy 0.386603 Eh
Sum of electronic and zero-point Energies -2350.488830 Eh
Sum of electronic and thermal Energies -2350.456697 Eh
Sum of electronic and thermal Enthalpies -2350.455753 Eh
Sum of electronic and thermal Free Energies -2350.558198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7044 1.5822 -1.8144 7.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6164 -204.2344 -216.0268 6.4418 -7.0087 -6.1731

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