GENERAL INFO

Title: 000284851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O2
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: -1338.71313665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2562 -1.3368 0.2755 3.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2595 -126.4738 -136.7078 -20.2691 1.3506 -11.1624

JOB |

Energies

Energy Value Units
SCF Done: -1338.71314913 Eh
Zero-point correction 0.298097 Eh
Thermal correction to Energy 0.317919 Eh
Thermal correction to Enthalpy 0.318863 Eh
Thermal correction to Gibbs Free Energy 0.247892 Eh
Sum of electronic and zero-point Energies -1338.415052 Eh
Sum of electronic and thermal Energies -1338.395231 Eh
Sum of electronic and thermal Enthalpies -1338.394286 Eh
Sum of electronic and thermal Free Energies -1338.465257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3629 1.0735 -0.0469 3.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8048 -122.1499 -137.4346 -18.7285 -0.5207 12.4913

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