GENERAL INFO

Title: 000247714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24Cl2N2O
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: -2032.15161919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6089 2.2805 -0.7063 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8095 -191.8978 -172.0643 -6.5637 3.8097 2.4907

JOB |

Energies

Energy Value Units
SCF Done: -2032.15161791 Eh
Zero-point correction 0.421886 Eh
Thermal correction to Energy 0.449236 Eh
Thermal correction to Enthalpy 0.450180 Eh
Thermal correction to Gibbs Free Energy 0.359578 Eh
Sum of electronic and zero-point Energies -2031.729732 Eh
Sum of electronic and thermal Energies -2031.702382 Eh
Sum of electronic and thermal Enthalpies -2031.701438 Eh
Sum of electronic and thermal Free Energies -2031.792039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5145 2.3983 -0.6571 3.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7219 -193.0922 -172.0267 -5.7121 3.2842 2.5569

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