GENERAL INFO

Title: 000244869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO2
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: -1284.63605289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4853 0.7342 -0.2009 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8976 -124.3380 -129.0240 -16.2515 -1.8760 -0.8088

JOB |

Energies

Energy Value Units
SCF Done: -1284.63604861 Eh
Zero-point correction 0.306530 Eh
Thermal correction to Energy 0.326015 Eh
Thermal correction to Enthalpy 0.326959 Eh
Thermal correction to Gibbs Free Energy 0.254614 Eh
Sum of electronic and zero-point Energies -1284.329519 Eh
Sum of electronic and thermal Energies -1284.310034 Eh
Sum of electronic and thermal Enthalpies -1284.309090 Eh
Sum of electronic and thermal Free Energies -1284.381435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4498 0.8045 0.1889 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0280 -122.8906 -129.0035 16.1855 -1.7562 0.6038

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