GENERAL INFO

Title: 000267286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO3
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: -1358.51838829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 -2.7163 -0.5319 2.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3872 -142.0268 -125.0239 -11.5617 0.4009 3.4208

JOB |

Energies

Energy Value Units
SCF Done: -1358.51844195 Eh
Zero-point correction 0.287434 Eh
Thermal correction to Energy 0.306278 Eh
Thermal correction to Enthalpy 0.307223 Eh
Thermal correction to Gibbs Free Energy 0.240636 Eh
Sum of electronic and zero-point Energies -1358.231008 Eh
Sum of electronic and thermal Energies -1358.212163 Eh
Sum of electronic and thermal Enthalpies -1358.211219 Eh
Sum of electronic and thermal Free Energies -1358.277806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0856 -2.7520 -0.1094 2.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6347 -140.0692 -126.5135 -11.7381 2.0534 5.9691

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