GENERAL INFO

Title: 000056006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 Cl 1 N 3 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: -1929.58733524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4921 -0.5418 4.3483 9.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5661 -220.7393 -201.1002 -16.4698 33.4642 -20.5915

JOB |

Energies

Energy Value Units
SCF Done: -1929.58725878 Eh
Zero-point correction 0.470775 Eh
Thermal correction to Energy 0.501785 Eh
Thermal correction to Enthalpy 0.502729 Eh
Thermal correction to Gibbs Free Energy 0.405207 Eh
Sum of electronic and zero-point Energies -1929.116484 Eh
Sum of electronic and thermal Energies -1929.085474 Eh
Sum of electronic and thermal Enthalpies -1929.084530 Eh
Sum of electronic and thermal Free Energies -1929.182052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6216 1.2383 3.9326 9.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7333 -232.9919 -190.8581 0.3035 37.8304 -5.0858

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