GENERAL INFO

Title: 000271070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClN3O11
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: -2111.91928191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8358 1.4646 1.8656 4.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4891 -196.7733 -195.2536 -6.6103 7.1507 -1.6852

JOB |

Energies

Energy Value Units
SCF Done: -2111.91934830 Eh
Zero-point correction 0.418587 Eh
Thermal correction to Energy 0.453608 Eh
Thermal correction to Enthalpy 0.454552 Eh
Thermal correction to Gibbs Free Energy 0.344324 Eh
Sum of electronic and zero-point Energies -2111.500761 Eh
Sum of electronic and thermal Energies -2111.465740 Eh
Sum of electronic and thermal Enthalpies -2111.464796 Eh
Sum of electronic and thermal Free Energies -2111.575024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7970 2.3509 -0.6254 4.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2642 -197.5281 -199.5437 1.0486 10.4460 0.5164

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