GENERAL INFO

Title: 000151752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99221
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: -1742.23881161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 -2.6283 2.1115 3.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5768 -139.4902 -130.3598 -5.4589 3.1363 -3.0041

JOB |

Energies

Energy Value Units
SCF Done: -1742.23892619 Eh
Zero-point correction 0.295974 Eh
Thermal correction to Energy 0.316884 Eh
Thermal correction to Enthalpy 0.317829 Eh
Thermal correction to Gibbs Free Energy 0.243669 Eh
Sum of electronic and zero-point Energies -1741.942952 Eh
Sum of electronic and thermal Energies -1741.922042 Eh
Sum of electronic and thermal Enthalpies -1741.921098 Eh
Sum of electronic and thermal Free Energies -1741.995257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4795 1.2893 -2.9691 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7803 -140.1727 -128.5591 3.7586 -5.6061 2.3258

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