GENERAL INFO

Title: 000275410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO3
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: -1817.88385736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5367 0.2677 0.4271 5.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8089 -137.9203 -138.2958 0.1912 -6.3941 -4.7035

JOB |

Energies

Energy Value Units
SCF Done: -1817.88376565 Eh
Zero-point correction 0.279347 Eh
Thermal correction to Energy 0.298591 Eh
Thermal correction to Enthalpy 0.299535 Eh
Thermal correction to Gibbs Free Energy 0.230101 Eh
Sum of electronic and zero-point Energies -1817.604419 Eh
Sum of electronic and thermal Energies -1817.585174 Eh
Sum of electronic and thermal Enthalpies -1817.584230 Eh
Sum of electronic and thermal Free Energies -1817.653665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4404 -1.1063 0.2847 5.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8920 -138.3018 -138.3334 -3.6349 4.3268 5.4587

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