GENERAL INFO

Title: 000195969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 1 N 5 O 4
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: -1694.12025612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9892 1.1836 1.0855 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8683 -172.1773 -171.8425 12.7741 -18.6585 22.3591

JOB |

Energies

Energy Value Units
SCF Done: -1694.12026702 Eh
Zero-point correction 0.386697 Eh
Thermal correction to Energy 0.413238 Eh
Thermal correction to Enthalpy 0.414182 Eh
Thermal correction to Gibbs Free Energy 0.321240 Eh
Sum of electronic and zero-point Energies -1693.733570 Eh
Sum of electronic and thermal Energies -1693.707029 Eh
Sum of electronic and thermal Enthalpies -1693.706085 Eh
Sum of electronic and thermal Free Energies -1693.799027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7604 0.7061 1.5763 1.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9163 -194.5630 -153.0056 24.1533 -2.8610 12.6575

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