GENERAL INFO

Title: 000004020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 1
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: -1261.13504109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3043 -0.6873 1.2275 1.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5817 -111.3925 -120.0124 7.9399 -0.9903 -0.2308

JOB |

Energies

Energy Value Units
SCF Done: -1261.13502804 Eh
Zero-point correction 0.250669 Eh
Thermal correction to Energy 0.266344 Eh
Thermal correction to Enthalpy 0.267288 Eh
Thermal correction to Gibbs Free Energy 0.206848 Eh
Sum of electronic and zero-point Energies -1260.884359 Eh
Sum of electronic and thermal Energies -1260.868684 Eh
Sum of electronic and thermal Enthalpies -1260.867740 Eh
Sum of electronic and thermal Free Energies -1260.928180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3286 -0.8200 1.1160 1.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1985 -110.6340 -120.0672 7.1411 -1.8261 0.5627

Report data Creative Commons License
This HTML file Creative Commons License