GENERAL INFO

Title: 000241710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N3O2
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: -1891.31676339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1951 -0.5377 -1.0062 10.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2118 -154.1612 -147.0364 -2.8390 -0.3439 14.7268

JOB |

Energies

Energy Value Units
SCF Done: -1891.31672747 Eh
Zero-point correction 0.311054 Eh
Thermal correction to Energy 0.333729 Eh
Thermal correction to Enthalpy 0.334673 Eh
Thermal correction to Gibbs Free Energy 0.254339 Eh
Sum of electronic and zero-point Energies -1891.005673 Eh
Sum of electronic and thermal Energies -1890.982999 Eh
Sum of electronic and thermal Enthalpies -1890.982054 Eh
Sum of electronic and thermal Free Energies -1891.062388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1968 -0.5760 0.9686 10.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9576 -151.7895 -149.3637 2.8868 0.3976 -15.1380

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