GENERAL INFO

Title: 000234250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.42691314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8339 -6.5349 0.0026 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1225 -117.2935 -134.0328 2.4405 -0.0008 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1373.42692047 Eh
Zero-point correction 0.252661 Eh
Thermal correction to Energy 0.272148 Eh
Thermal correction to Enthalpy 0.273092 Eh
Thermal correction to Gibbs Free Energy 0.202036 Eh
Sum of electronic and zero-point Energies -1373.174259 Eh
Sum of electronic and thermal Energies -1373.154772 Eh
Sum of electronic and thermal Enthalpies -1373.153828 Eh
Sum of electronic and thermal Free Energies -1373.224884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 6.5194 -0.0001 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3547 -116.9556 -134.0330 -5.1806 -0.0006 -0.0006

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