GENERAL INFO

Title: 000071052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 1 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: -1782.03505823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -1.5063 -1.2989 2.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2819 -153.2299 -148.4257 6.2441 -0.9879 -3.4217

JOB |

Energies

Energy Value Units
SCF Done: -1782.03507011 Eh
Zero-point correction 0.302180 Eh
Thermal correction to Energy 0.323331 Eh
Thermal correction to Enthalpy 0.324275 Eh
Thermal correction to Gibbs Free Energy 0.247053 Eh
Sum of electronic and zero-point Energies -1781.732890 Eh
Sum of electronic and thermal Energies -1781.711739 Eh
Sum of electronic and thermal Enthalpies -1781.710795 Eh
Sum of electronic and thermal Free Energies -1781.788017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2129 2.0004 0.2897 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9719 -154.3762 -146.5430 -7.0775 4.1787 0.5148

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