GENERAL INFO

Title: 000113251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 5 O 2
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: -2038.67274861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7887 -5.1247 -1.1807 12.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6546 -176.0231 -175.3264 -25.7000 -12.8999 -5.4177

JOB |

Energies

Energy Value Units
SCF Done: -2038.67271039 Eh
Zero-point correction 0.321902 Eh
Thermal correction to Energy 0.348825 Eh
Thermal correction to Enthalpy 0.349769 Eh
Thermal correction to Gibbs Free Energy 0.260397 Eh
Sum of electronic and zero-point Energies -2038.350808 Eh
Sum of electronic and thermal Energies -2038.323886 Eh
Sum of electronic and thermal Enthalpies -2038.322942 Eh
Sum of electronic and thermal Free Energies -2038.412313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9663 -4.4472 2.0146 12.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1634 -181.5491 -171.6898 -29.2322 9.5886 1.9630

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