GENERAL INFO

Title: 000185621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 6 N 2 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: -4059.45561670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.0047 3.6449 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8712 -256.8086 -251.4703 -11.9128 0.0010 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -4059.45577423 Eh
Zero-point correction 0.430643 Eh
Thermal correction to Energy 0.469332 Eh
Thermal correction to Enthalpy 0.470276 Eh
Thermal correction to Gibbs Free Energy 0.348931 Eh
Sum of electronic and zero-point Energies -4059.025131 Eh
Sum of electronic and thermal Energies -4058.986442 Eh
Sum of electronic and thermal Enthalpies -4058.985498 Eh
Sum of electronic and thermal Free Energies -4059.106843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0031 3.6456 3.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4081 -258.2672 -250.9723 -8.6854 -0.0135 -0.0033

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