GENERAL INFO

Title: 000005735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 6 O 3
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: -1670.60434457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7389 -1.3827 0.6977 7.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7924 -155.2275 -164.7793 10.1018 -11.8895 3.0479

JOB |

Energies

Energy Value Units
SCF Done: -1670.60433033 Eh
Zero-point correction 0.330161 Eh
Thermal correction to Energy 0.353698 Eh
Thermal correction to Enthalpy 0.354642 Eh
Thermal correction to Gibbs Free Energy 0.273791 Eh
Sum of electronic and zero-point Energies -1670.274170 Eh
Sum of electronic and thermal Energies -1670.250633 Eh
Sum of electronic and thermal Enthalpies -1670.249689 Eh
Sum of electronic and thermal Free Energies -1670.330539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6996 -1.2238 1.2272 7.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7773 -155.5533 -166.0417 11.5545 -10.7499 4.3825

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