GENERAL INFO

Title: 000038237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25035
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: -1261.15891238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -3.0342 -0.1085 3.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3938 -135.9817 -121.5671 -13.8410 0.3838 12.3154

JOB |

Energies

Energy Value Units
SCF Done: -1261.15883965 Eh
Zero-point correction 0.250451 Eh
Thermal correction to Energy 0.267247 Eh
Thermal correction to Enthalpy 0.268191 Eh
Thermal correction to Gibbs Free Energy 0.205554 Eh
Sum of electronic and zero-point Energies -1260.908388 Eh
Sum of electronic and thermal Energies -1260.891593 Eh
Sum of electronic and thermal Enthalpies -1260.890649 Eh
Sum of electronic and thermal Free Energies -1260.953285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9337 -0.7866 -0.2773 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2951 -104.8751 -120.1914 1.0266 10.7628 4.4603

Report data Creative Commons License
This HTML file Creative Commons License