GENERAL INFO

Title: 000250812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22Cl2N2O5
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: -1912.96369305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 -1.1102 -4.6030 4.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1262 -133.4945 -158.4531 -13.1460 -4.3926 -4.5028

JOB |

Energies

Energy Value Units
SCF Done: -1912.96363759 Eh
Zero-point correction 0.350198 Eh
Thermal correction to Energy 0.374853 Eh
Thermal correction to Enthalpy 0.375797 Eh
Thermal correction to Gibbs Free Energy 0.290932 Eh
Sum of electronic and zero-point Energies -1912.613439 Eh
Sum of electronic and thermal Energies -1912.588784 Eh
Sum of electronic and thermal Enthalpies -1912.587840 Eh
Sum of electronic and thermal Free Energies -1912.672706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4384 4.3188 1.3196 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2649 -153.9236 -134.5102 -0.5437 0.1117 -11.8516

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