GENERAL INFO

Title: 000128002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 N 1 O 5
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: -1742.22157587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6745 0.3508 -1.7269 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1476 -139.2609 -123.7234 -4.4646 -5.3029 5.9601

JOB |

Energies

Energy Value Units
SCF Done: -1742.22155879 Eh
Zero-point correction 0.293159 Eh
Thermal correction to Energy 0.314901 Eh
Thermal correction to Enthalpy 0.315845 Eh
Thermal correction to Gibbs Free Energy 0.237887 Eh
Sum of electronic and zero-point Energies -1741.928400 Eh
Sum of electronic and thermal Energies -1741.906658 Eh
Sum of electronic and thermal Enthalpies -1741.905713 Eh
Sum of electronic and thermal Free Energies -1741.983672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6113 -0.6605 1.7677 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1353 -138.7864 -123.2704 4.5930 4.2047 5.5554

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