GENERAL INFO

Title: 000292786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO4
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: -1470.57096915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3272 -2.6722 -1.0896 5.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0524 -147.2782 -147.9028 19.9191 17.1365 -6.9458

JOB |

Energies

Energy Value Units
SCF Done: -1470.57096569 Eh
Zero-point correction 0.274784 Eh
Thermal correction to Energy 0.294960 Eh
Thermal correction to Enthalpy 0.295905 Eh
Thermal correction to Gibbs Free Energy 0.222952 Eh
Sum of electronic and zero-point Energies -1470.296182 Eh
Sum of electronic and thermal Energies -1470.276005 Eh
Sum of electronic and thermal Enthalpies -1470.275061 Eh
Sum of electronic and thermal Free Energies -1470.348014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7519 -3.3554 1.3107 5.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9117 -145.2709 -140.6092 30.6928 -2.6726 -1.5740

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