GENERAL INFO

Title: 000268799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26Cl4N2O3
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: -2875.26518721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6260 0.5543 -1.5219 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6705 -207.0620 -218.4699 10.1430 -0.8493 1.6138

JOB |

Energies

Energy Value Units
SCF Done: -2875.26510823 Eh
Zero-point correction 0.418555 Eh
Thermal correction to Energy 0.449085 Eh
Thermal correction to Enthalpy 0.450029 Eh
Thermal correction to Gibbs Free Energy 0.349228 Eh
Sum of electronic and zero-point Energies -2874.846554 Eh
Sum of electronic and thermal Energies -2874.816023 Eh
Sum of electronic and thermal Enthalpies -2874.815079 Eh
Sum of electronic and thermal Free Energies -2874.915881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7457 1.3704 -0.5886 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4332 -215.8374 -210.0145 6.2604 6.9751 5.2741

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