GENERAL INFO

Title: 000272840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO4
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: -1546.68695697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 0.2655 0.5023 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3743 -131.4825 -162.7876 -2.6395 6.7027 10.1132

JOB |

Energies

Energy Value Units
SCF Done: -1546.68700905 Eh
Zero-point correction 0.284228 Eh
Thermal correction to Energy 0.306391 Eh
Thermal correction to Enthalpy 0.307335 Eh
Thermal correction to Gibbs Free Energy 0.229383 Eh
Sum of electronic and zero-point Energies -1546.402781 Eh
Sum of electronic and thermal Energies -1546.380619 Eh
Sum of electronic and thermal Enthalpies -1546.379674 Eh
Sum of electronic and thermal Free Energies -1546.457626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1250 1.0752 0.2047 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3785 -129.7093 -157.7401 0.7504 15.3797 2.6297

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