GENERAL INFO

Title: 000183412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 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: -1358.54509814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3374 3.4907 2.2465 7.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4209 -134.1853 -119.7640 -7.7177 -19.1644 -1.7922

JOB |

Energies

Energy Value Units
SCF Done: -1358.54509035 Eh
Zero-point correction 0.280812 Eh
Thermal correction to Energy 0.301860 Eh
Thermal correction to Enthalpy 0.302804 Eh
Thermal correction to Gibbs Free Energy 0.229957 Eh
Sum of electronic and zero-point Energies -1358.264279 Eh
Sum of electronic and thermal Energies -1358.243231 Eh
Sum of electronic and thermal Enthalpies -1358.242286 Eh
Sum of electronic and thermal Free Energies -1358.315133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5470 3.7161 -0.8465 7.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9834 -132.4154 -118.6701 12.7166 -14.6156 -3.9563

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