GENERAL INFO

Title: 000130462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 4 N 2 O 2
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: -3029.57393808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.1411 0.0171 2.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1625 -249.2546 -225.7867 -0.2685 30.1706 -0.1843

JOB |

Energies

Energy Value Units
SCF Done: -3029.57386937 Eh
Zero-point correction 0.470227 Eh
Thermal correction to Energy 0.504805 Eh
Thermal correction to Enthalpy 0.505749 Eh
Thermal correction to Gibbs Free Energy 0.394502 Eh
Sum of electronic and zero-point Energies -3029.103643 Eh
Sum of electronic and thermal Energies -3029.069064 Eh
Sum of electronic and thermal Enthalpies -3029.068120 Eh
Sum of electronic and thermal Free Energies -3029.179367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.1406 -0.0008 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.4335 -249.8691 -221.5121 -0.0113 24.6668 0.0096

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