GENERAL INFO

Title: 000270509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO2
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: -1321.41055673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0911 -1.6388 -2.3371 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9763 -120.1448 -132.5263 5.2466 9.9214 4.1021

JOB |

Energies

Energy Value Units
SCF Done: -1321.41053079 Eh
Zero-point correction 0.286071 Eh
Thermal correction to Energy 0.306081 Eh
Thermal correction to Enthalpy 0.307026 Eh
Thermal correction to Gibbs Free Energy 0.233511 Eh
Sum of electronic and zero-point Energies -1321.124460 Eh
Sum of electronic and thermal Energies -1321.104449 Eh
Sum of electronic and thermal Enthalpies -1321.103505 Eh
Sum of electronic and thermal Free Energies -1321.177020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1044 2.0742 1.9393 4.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7132 -119.0849 -133.4973 -5.6959 -7.1758 1.3808

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