GENERAL INFO

Title: 000099591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 3 O 11
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: -2111.91863298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9831 -2.7630 -0.4499 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9763 -180.0625 -206.3379 8.1751 -6.5960 1.6320

JOB |

Energies

Energy Value Units
SCF Done: -2111.91843306 Eh
Zero-point correction 0.417638 Eh
Thermal correction to Energy 0.451975 Eh
Thermal correction to Enthalpy 0.452919 Eh
Thermal correction to Gibbs Free Energy 0.345468 Eh
Sum of electronic and zero-point Energies -2111.500795 Eh
Sum of electronic and thermal Energies -2111.466458 Eh
Sum of electronic and thermal Enthalpies -2111.465514 Eh
Sum of electronic and thermal Free Energies -2111.572965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2525 2.4695 -0.2594 4.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5150 -179.5350 -206.2484 -2.2362 8.1052 -4.7700

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