GENERAL INFO

Title: 000237551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26Cl2N2O2
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: -2184.59830751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2299 -0.3544 0.5400 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2806 -209.1205 -213.5132 7.9687 10.2175 -4.6848

JOB |

Energies

Energy Value Units
SCF Done: -2184.59817283 Eh
Zero-point correction 0.456422 Eh
Thermal correction to Energy 0.486316 Eh
Thermal correction to Enthalpy 0.487260 Eh
Thermal correction to Gibbs Free Energy 0.391883 Eh
Sum of electronic and zero-point Energies -2184.141751 Eh
Sum of electronic and thermal Energies -2184.111857 Eh
Sum of electronic and thermal Enthalpies -2184.110913 Eh
Sum of electronic and thermal Free Energies -2184.206290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 -1.3508 -0.7389 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5840 -198.1133 -206.5574 -28.1585 -5.4512 -0.5845

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