GENERAL INFO

Title: 000270933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClN2O10
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: -1982.75324115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -2.6059 -1.4692 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4420 -177.4298 -196.6301 -14.5762 -11.3674 7.2415

JOB |

Energies

Energy Value Units
SCF Done: -1982.75320625 Eh
Zero-point correction 0.421875 Eh
Thermal correction to Energy 0.456535 Eh
Thermal correction to Enthalpy 0.457479 Eh
Thermal correction to Gibbs Free Energy 0.344771 Eh
Sum of electronic and zero-point Energies -1982.331332 Eh
Sum of electronic and thermal Energies -1982.296672 Eh
Sum of electronic and thermal Enthalpies -1982.295727 Eh
Sum of electronic and thermal Free Energies -1982.408435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6769 2.7960 0.8211 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9914 -181.0289 -200.5988 15.2396 2.8572 -1.0794

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