GENERAL INFO

Title: 000271398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO2
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: -1742.76657202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1988 0.1217 3.3625 5.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9360 -136.3146 -135.3402 -9.2594 -5.7982 -4.6960

JOB |

Energies

Energy Value Units
SCF Done: -1742.76658971 Eh
Zero-point correction 0.271626 Eh
Thermal correction to Energy 0.292024 Eh
Thermal correction to Enthalpy 0.292968 Eh
Thermal correction to Gibbs Free Energy 0.219290 Eh
Sum of electronic and zero-point Energies -1742.494964 Eh
Sum of electronic and thermal Energies -1742.474565 Eh
Sum of electronic and thermal Enthalpies -1742.473621 Eh
Sum of electronic and thermal Free Energies -1742.547300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8008 3.4312 -1.6539 5.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7561 -131.0968 -139.1171 -2.6520 12.4406 0.6017

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