GENERAL INFO

Title: 000190661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 3
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: -1411.44704445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0906 -2.0453 3.2078 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3179 -111.9138 -135.9597 -1.4834 8.5069 -4.0709

JOB |

Energies

Energy Value Units
SCF Done: -1411.44707123 Eh
Zero-point correction 0.258291 Eh
Thermal correction to Energy 0.277783 Eh
Thermal correction to Enthalpy 0.278727 Eh
Thermal correction to Gibbs Free Energy 0.206434 Eh
Sum of electronic and zero-point Energies -1411.188780 Eh
Sum of electronic and thermal Energies -1411.169288 Eh
Sum of electronic and thermal Enthalpies -1411.168344 Eh
Sum of electronic and thermal Free Energies -1411.240638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 1.9542 -3.4184 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6171 -113.2694 -133.2586 -0.2543 -10.9164 -2.9674

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