GENERAL INFO

Title: 000223655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131636
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: -1321.45681083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9932 2.8465 0.3584 10.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6529 -134.9506 -136.8915 2.7921 1.0595 -0.1454

JOB |

Energies

Energy Value Units
SCF Done: -1321.45682151 Eh
Zero-point correction 0.286152 Eh
Thermal correction to Energy 0.305800 Eh
Thermal correction to Enthalpy 0.306744 Eh
Thermal correction to Gibbs Free Energy 0.236098 Eh
Sum of electronic and zero-point Energies -1321.170670 Eh
Sum of electronic and thermal Energies -1321.151022 Eh
Sum of electronic and thermal Enthalpies -1321.150077 Eh
Sum of electronic and thermal Free Energies -1321.220723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9466 3.0254 -0.0054 10.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8907 -136.2872 -136.8845 1.7627 -0.0467 0.2681

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