GENERAL INFO

Title: 000215290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O3
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: -1411.47933099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3107 -0.3808 -0.2813 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2157 -142.6352 -136.1718 4.4173 6.3227 10.3636

JOB |

Energies

Energy Value Units
SCF Done: -1411.47938077 Eh
Zero-point correction 0.260564 Eh
Thermal correction to Energy 0.279335 Eh
Thermal correction to Enthalpy 0.280279 Eh
Thermal correction to Gibbs Free Energy 0.210151 Eh
Sum of electronic and zero-point Energies -1411.218817 Eh
Sum of electronic and thermal Energies -1411.200046 Eh
Sum of electronic and thermal Enthalpies -1411.199102 Eh
Sum of electronic and thermal Free Energies -1411.269230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 2.3223 0.2851 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2416 -125.2037 -138.5544 5.0979 10.7357 6.4773

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